ID: ALA3747220

Max Phase: Preclinical

Molecular Formula: C27H30N4OS

Molecular Weight: 458.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1ccccc1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C27H30N4OS/c1-3-18-17-31-14-12-19(18)15-25(31)26(30-27(33)29-20-7-5-4-6-8-20)22-11-13-28-24-10-9-21(32-2)16-23(22)24/h3-11,13,16,18-19,25-26H,1,12,14-15,17H2,2H3,(H2,29,30,33)/t18-,19-,25-,26-/m0/s1

Standard InChI Key:  INQNKLMNAHHWQH-KBFVSZBXSA-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: 458.63

Molecular Weight (Monoisotopic): 458.2140

AlogP: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 49.42

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 8.55

CX LogP: 5.02

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.30

References

1. Dolan N, Gavin DP, Eshwika A, Kavanagh K, McGinley J, Stephens JC..  (2016)  Synthesis, antibacterial and anti-MRSA activity, in vivo toxicity and a structure-activity relationship study of a quinoline thiourea.,  26  (2): [PMID:26639761] [10.1016/j.bmcl.2015.11.058]

Source

Source(1):

• Scientific Literature