ID: ALA4857182

Max Phase: Preclinical

Molecular Formula: C23H20F3N5O3S

Molecular Weight: 503.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1sccc1C(=O)Nc1nccc(C(F)(F)F)n1)c1ccc(C(=O)N2CCCCC2)cc1

Standard InChI:  InChI=1S/C23H20F3N5O3S/c24-23(25,26)17-8-10-27-22(28-17)30-19(33)16-9-13-35-20(16)29-18(32)14-4-6-15(7-5-14)21(34)31-11-2-1-3-12-31/h4-10,13H,1-3,11-12H2,(H,29,32)(H,27,28,30,33)

Standard InChI Key:  VGRFUSMCQSGTBM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 503.51

Molecular Weight (Monoisotopic): 503.1239

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.03

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.93

References

1. Wang P, Batt SM, Wang B, Fu L, Qin R, Lu Y, Li G, Besra GS, Huang H..  (2021)  Discovery of Novel Thiophene-arylamide Derivatives as DprE1 Inhibitors with Potent Antimycobacterial Activities.,  64  (9.0): [PMID:33852302] [10.1021/acs.jmedchem.1c00263]

Source

Source(1):

• Scientific Literature