ID: ALA4633379

Max Phase: Preclinical

Molecular Formula: C22H15BrClN7O2

Molecular Weight: 524.77

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(Br)cc3)o2)cc1Cl

Standard InChI:  InChI=1S/C22H15BrClN7O2/c1-12-2-3-13(10-17(12)24)18-9-8-16(32-18)11-25-29-20-19(26-15-6-4-14(23)5-7-15)27-21-22(28-20)31-33-30-21/h2-11H,1H3,(H,26,27,30)(H,28,29,31)/b25-11+

Standard InChI Key:  ILYWRLIRHVRFGG-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: 524.77

Molecular Weight (Monoisotopic): 523.0159

AlogP: 6.19

#Rotatable Bonds: 6

Polar Surface Area: 114.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.81

CX Basic pKa: 1.94

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -1.74

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