ID: ALA3276546

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N2O5

Molecular Weight: 419.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C19H12Cl2N2O5/c20-11-1-5-14(6-2-11)28-18-8-4-13(10-16(18)23(26)27)22-19(25)15-9-12(21)3-7-17(15)24/h1-10,24H,(H,22,25)

Standard InChI Key:  DQCNEPPKNOGAMY-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: 419.22

Molecular Weight (Monoisotopic): 418.0123

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 101.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 5.41

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.39

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