ID: ALA3276554

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O4

Molecular Weight: 389.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C19H20ClN3O4/c20-12-6-9-18(24)15(10-12)19(25)22-14-7-8-16(17(11-14)23(26)27)21-13-4-2-1-3-5-13/h6-11,13,21,24H,1-5H2,(H,22,25)

Standard InChI Key:  UBXDUTCFYOONBL-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: 389.84

Molecular Weight (Monoisotopic): 389.1142

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 104.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa: 1.99

CX LogP: 5.23

CX LogD: 4.93

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.59

References

1. Singh H, Singh AK, Sharma S, Iyer RN, Srivastava OP..  (1977)  Synthesis of 5-chloro-3'-nitro-4'-substituted salicylanilides, a new series of anthelmintic and antimicrobial agents.,  20  (6): [PMID:874957] [10.1021/jm00216a017]

Source

Source(1):

• Scientific Literature