ID: ALA3276544

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O5

Molecular Weight: 398.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H15ClN2O5/c1-12-2-6-15(7-3-12)28-19-9-5-14(11-17(19)23(26)27)22-20(25)16-10-13(21)4-8-18(16)24/h2-11,24H,1H3,(H,22,25)

Standard InChI Key:  HHEZAUYYSJUVLT-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: 398.80

Molecular Weight (Monoisotopic): 398.0669

AlogP: 5.31

#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: 5.32

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.48

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