ID: ALA4566105

Max Phase: Preclinical

Molecular Formula: C28H27N5O3S

Molecular Weight: 513.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc2ccc(NC(=O)CN3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)cc2s1

Standard InChI:  InChI=1S/C28H27N5O3S/c1-18-29-23-9-8-20(16-24(23)37-18)30-25(34)17-32-12-10-31(11-13-32)14-15-33-27(35)21-6-2-4-19-5-3-7-22(26(19)21)28(33)36/h2-9,16H,10-15,17H2,1H3,(H,30,34)

Standard InChI Key:  PEPABZXUTFEKCP-UHFFFAOYSA-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: 513.62

Molecular Weight (Monoisotopic): 513.1835

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 85.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: 6.45

CX LogP: 2.95

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.87

References

1. Sankara Rao N, Nagesh N, Lakshma Nayak V, Sunkari S, Tokala R, Kiranmai G, Regur P, Shankaraiah N, Kamal A..  (2019)  Design and synthesis of DNA-intercalative naphthalimide-benzothiazole/cinnamide derivatives: cytotoxicity evaluation and topoisomerase-IIα inhibition.,  10  (1): [PMID:30774856] [10.1039/C8MD00395E]

Source

Source(1):

• Scientific Literature