ID: ALA4645485

Max Phase: Preclinical

Molecular Formula: C25H15Cl2N9O3

Molecular Weight: 560.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1N=c2ccc(Nc3nc4nonc4nc3N/N=C/c3ccccc3OCc3ccc(Cl)cc3Cl)cc2=N1

Standard InChI:  InChI=1S/C25H15Cl2N9O3/c26-15-6-5-14(17(27)9-15)12-38-20-4-2-1-3-13(20)11-28-34-22-21(32-23-24(33-22)36-39-35-23)29-16-7-8-18-19(10-16)31-25(37)30-18/h1-11H,12H2,(H,29,32,35)(H,33,34,36)/b28-11+

Standard InChI Key:  KVZSNGGDPUPLQX-IPBVOBEMSA-N

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

Properties

Molecular Weight: 560.36

Molecular Weight (Monoisotopic): 559.0675

AlogP: 4.46

#Rotatable Bonds: 8

Polar Surface Area: 152.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.99

CX Basic pKa: 3.28

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.54

References

1. Peery R, Kyei-Baffour K, Dong Z, Liu J, de Andrade Horn P, Dai M, Liu JY, Zhang JT..  (2020)  Synthesis and Identification of a Novel Lead Targeting Survivin Dimerization for Proteasome-Dependent Degradation.,  63  (13): [PMID:32421328] [10.1021/acs.jmedchem.0c00475]

Source

Source(1):

• Scientific Literature