5-chloro-2-hydroxy-N-(4-(3-methylpiperidin-1-yl)-3-nitrophenyl)benzamide

ID: ALA3276552

Chembl Id: CHEMBL3276552

PubChem CID: 12367703

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O4

Molecular Weight: 389.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCN(c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])C1

Standard InChI:  InChI=1S/C19H20ClN3O4/c1-12-3-2-8-22(11-12)16-6-5-14(10-17(16)23(26)27)21-19(25)15-9-13(20)4-7-18(15)24/h4-7,9-10,12,24H,2-3,8,11H2,1H3,(H,21,25)

Standard InChI Key:  MMCMGCRXLHKELO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3276552

   5-chloro-2-hydroxy-N-[4-(3-methylpiperidin-1-yl)-3-nitrophenyl]benzamide

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

Calculated Properties

Molecular Weight: 389.84

Molecular Weight (Monoisotopic): 389.1142

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.39

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.75

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