ID: ALA5284891

Max Phase: Preclinical

Molecular Formula: C34H27N3O3S

Molecular Weight: 557.68

Representations

Canonical SMILES:  Cc1c(OCc2ccccc2)c(=O)ccn1-c1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1

Standard InChI:  InChI=1S/C34H27N3O3S/c1-23-33(40-22-25-7-3-2-4-8-25)30(38)19-20-37(23)28-17-11-24(12-18-28)21-32(39)35-27-15-13-26(14-16-27)34-36-29-9-5-6-10-31(29)41-34/h2-20H,21-22H2,1H3,(H,35,39)

Standard InChI Key:  GCVOEGCCIQTIEB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 557.68

Molecular Weight (Monoisotopic): 557.1773

AlogP: 7.18

#Rotatable Bonds: 8

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.52

CX Basic pKa: 2.41

CX LogP: 7.43

CX LogD: 7.43

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.46

References

1. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source

Source(1):

• Scientific Literature