(R)-4-Cyclopentyl-6-(3-((3S,5R)-3,5-dimethylpiperazine-1-carbonyl)-1-(p-tolyl)-1H-1,2,4-triazol-5-yl)-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one

ID: ALA4451357

Chembl Id: CHEMBL4451357

PubChem CID: 146322270

Max Phase: Preclinical

Molecular Formula: C31H39N7O2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1

Standard InChI:  InChI=1S/C31H39N7O2/c1-19-10-13-25(14-11-19)38-29(33-28(34-38)31(40)36-17-20(2)32-21(3)18-36)23-12-15-26-27(16-23)37(24-8-6-7-9-24)22(4)30(39)35(26)5/h10-16,20-22,24,32H,6-9,17-18H2,1-5H3/t20-,21+,22-/m1/s1

Standard InChI Key:  RCVYHIHRLZXFNV-BHIFYINESA-N

Alternative Forms

1. Parent:

   

   ALA4451357

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.70

Molecular Weight (Monoisotopic): 541.3165

AlogP: 4.18

#Rotatable Bonds: 4

Polar Surface Area: 86.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 4.95

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.53

Np Likeness Score: -1.06

References

1. Hu J, Tian CQ, Damaneh MS, Li Y, Cao D, Lv K, Yu T, Meng T, Chen D, Wang X, Chen L, Li J, Song SS, Huan XJ, Qin L, Shen J, Wang YQ, Miao ZH, Xiong B..  (2019)  Structure-Based Discovery and Development of a Series of Potent and Selective Bromodomain and Extra-Terminal Protein Inhibitors.,  62  (18): [PMID:31490070] [10.1021/acs.jmedchem.9b01094]

Source

Source(1):

• Scientific Literature