ID: ALA4580281

Max Phase: Preclinical

Molecular Formula: C27H25N5O3S

Molecular Weight: 499.60

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)Nc1ccc2ncsc2c1

Standard InChI:  InChI=1S/C27H25N5O3S/c33-24(29-19-7-8-22-23(15-19)36-17-28-22)16-31-11-9-30(10-12-31)13-14-32-26(34)20-5-1-3-18-4-2-6-21(25(18)20)27(32)35/h1-8,15,17H,9-14,16H2,(H,29,33)

Standard InChI Key:  AYJXNNDSGPWNSJ-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: 499.60

Molecular Weight (Monoisotopic): 499.1678

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 85.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 6.45

CX LogP: 2.82

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.75

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