CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)O)C4=CC=C(C=C4)Cl
CAS: 1300019-38-8
Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid
SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)O)C4=CC=C(C=C4)Cl

Molecular Processing

Molecular formula
C20H17ClN4O3
Molecular weight
396.83
Exact mass
396.0989
XLogP
3.6
TPSA
89.6
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
28
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
104.73

Supplementary Information

InChIKey: VEIZLTSJCDOIBH-INIZCTEOSA-N
Synonyms
I-BET762 carboxylic acid1300019-38-8(S)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetic acidCHEMBL24308812-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acidC20H17ClN4O3Target Protein-binding moiety 4orb1708410SCHEMBL1820357YQF1899VEIZLTSJCDOIBH-INIZCTEOSA-NACC01938EX-A3917BDBM50441160MFCD31619257AKOS037653346BP-45700DA-78201HY-107443CS-0028499G16204T13086[(4S)-6-(4-Chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid2-((4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetic acid
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Involved in 19 reactions→

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