ID: ALA4640789

Max Phase: Preclinical

Molecular Formula: C23H17ClN8O4

Molecular Weight: 504.89

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C

Standard InChI:  InChI=1S/C23H17ClN8O4/c1-12-4-3-5-17(13(12)2)26-20-21(28-23-22(27-20)30-36-31-23)29-25-11-15-7-9-19(35-15)14-6-8-16(24)18(10-14)32(33)34/h3-11H,1-2H3,(H,26,27,30)(H,28,29,31)/b25-11+

Standard InChI Key:  VKOJMTVWLGMEGV-OPEKNORGSA-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: 504.89

Molecular Weight (Monoisotopic): 504.1061

AlogP: 5.64

#Rotatable Bonds: 7

Polar Surface Area: 157.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.80

CX Basic pKa: 2.01

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -1.89

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