ID: ALA4160645

Max Phase: Preclinical

Molecular Formula: C23H19Cl4N5O3

Molecular Weight: 555.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C23H19Cl4N5O3/c24-13-3-1-4-14(25)18(13)21(33)30-17-11-28-31-20(17)22(34)29-12-7-9-32(10-8-12)23(35)19-15(26)5-2-6-16(19)27/h1-6,11-12H,7-10H2,(H,28,31)(H,29,34)(H,30,33)

Standard InChI Key:  XNPRAPJPBIIPNU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 555.25

Molecular Weight (Monoisotopic): 553.0242

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 107.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 0.02

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.50

References

1. Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J..  (2018)  Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss.,  61  (17): [PMID:30091915] [10.1021/acs.jmedchem.8b00669]

Source

Source(1):

• Scientific Literature