ID: ALA3276543

Max Phase: Preclinical

Molecular Formula: C19H13ClN2O5

Molecular Weight: 384.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C19H13ClN2O5/c20-12-6-8-17(23)15(10-12)19(24)21-13-7-9-18(16(11-13)22(25)26)27-14-4-2-1-3-5-14/h1-11,23H,(H,21,24)

Standard InChI Key:  QRLKSPDHVPVCEN-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: 384.78

Molecular Weight (Monoisotopic): 384.0513

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 101.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 4.81

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -1.47

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