ID: ALA2178443

Max Phase: Preclinical

Molecular Formula: C27H24O5

Molecular Weight: 428.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12

Standard InChI:  InChI=1S/C27H24O5/c1-17-22-12-14-24(18(2)26(22)32-27(30)23(17)13-15-25(28)29)31-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14H,13,15-16H2,1-2H3,(H,28,29)

Standard InChI Key:  SNFLXKJWJXOLFU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 428.48

Molecular Weight (Monoisotopic): 428.1624

AlogP: 5.67

#Rotatable Bonds: 7

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 5.77

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.25

References

1. Li B, Pai R, Di M, Aiello D, Barnes MH, Butler MM, Tashjian TF, Peet NP, Bowlin TL, Moir DT..  (2012)  Coumarin-based inhibitors of Bacillus anthracis and Staphylococcus aureus replicative DNA helicase: chemical optimization, biological evaluation, and antibacterial activities.,  55  (24): [PMID:23231076] [10.1021/jm300922h]

Source

Source(1):

• Scientific Literature