ID: ALA4080140

Max Phase: Preclinical

Molecular Formula: C27H20ClN5O2S2

Molecular Weight: 546.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NC(=S)NC(=O)c1ccc(CSc2nc(-c3ccccc3Cl)c(C#N)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C27H20ClN5O2S2/c1-16-6-2-5-9-22(16)30-26(36)32-24(34)18-12-10-17(11-13-18)15-37-27-31-23(20(14-29)25(35)33-27)19-7-3-4-8-21(19)28/h2-13H,15H2,1H3,(H,31,33,35)(H2,30,32,34,36)

Standard InChI Key:  BMBAVYLXOAZGJK-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: 546.08

Molecular Weight (Monoisotopic): 545.0747

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 110.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa:

CX LogP: 6.35

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -2.17

References

1. 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