3-(4-(dimethylamino)phenyl)-N-(4-((3-(3-(4-methylpiperazin-1-yl)propylamino)-6-nitroquinoxalin-2-ylamino)methyl)phenyl)acrylamide

ID: ALA5197562

Chembl Id: CHEMBL5197562

PubChem CID: 168285234

Max Phase: Preclinical

Molecular Formula: C34H41N9O3

Molecular Weight: 623.76

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNc2nc3cc([N+](=O)[O-])ccc3nc2NCc2ccc(NC(=O)/C=C/c3ccc(N(C)C)cc3)cc2)CC1

Standard InChI:  InChI=1S/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/b16-9+

Standard InChI Key:  COWDWOKGYBJBOK-CXUHLZMHSA-N

Alternative Forms

1. Parent:

   

   ALA5197562

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 623.76

Molecular Weight (Monoisotopic): 623.3332

AlogP: 4.92

#Rotatable Bonds: 13

Polar Surface Area: 131.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.07

CX LogP: 4.73

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -1.45

References

1. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

Source

Source(1):

• Scientific Literature