ID: ALA4071131

Max Phase: Preclinical

Molecular Formula: C42H28N6O2S2

Molecular Weight: 712.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(CSc3nc(-c4ccc(-c5ccccc5)cc4)c(C#N)c(=O)[nH]3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C42H28N6O2S2/c43-23-35-37(33-19-15-31(16-20-33)29-7-3-1-4-8-29)45-41(47-39(35)49)51-25-27-11-13-28(14-12-27)26-52-42-46-38(36(24-44)40(50)48-42)34-21-17-32(18-22-34)30-9-5-2-6-10-30/h1-22H,25-26H2,(H,45,47,49)(H,46,48,50)

Standard InChI Key:  JVBYKYMXDQKSTA-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: 712.86

Molecular Weight (Monoisotopic): 712.1715

AlogP: 8.85

#Rotatable Bonds: 10

Polar Surface Area: 139.08

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.50

CX Basic pKa:

CX LogP: 8.51

CX LogD: 7.44

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.80

References

1. Cui P, Li X, Zhu M, Wang B, Liu J, Chen H..  (2017)  Design, synthesis and antimicrobial activities of thiouracil derivatives containing triazolo-thiadiazole as SecA inhibitors.,  127  [PMID:28039774] [10.1016/j.ejmech.2016.12.053]

2. Cui P, Li X, Zhu M, Wang B, Liu J, Chen H..  (2017)  Design, synthesis and antibacterial activities of thiouracil derivatives containing acyl thiourea as SecA inhibitors.,  27  (10): [PMID:28041832] [10.1016/j.bmcl.2016.11.060]

Source

Source(1):

• Scientific Literature