ID: ALA282540

Max Phase: Preclinical

Molecular Formula: C11H15ClN2O3S

Molecular Weight: 290.77

Molecule Type: Small molecule

Representations

Synonyms (1): N'-Methyl Chlorpropamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCNC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C11H15ClN2O3S/c1-3-8-13-11(15)14(2)18(16,17)10-6-4-9(12)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,15)

Standard InChI Key:  GHPCICSQWQDZLM-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: 290.77

Molecular Weight (Monoisotopic): 290.0492

AlogP: 2.08

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -1.92

References

1. Nagasawa HT, Elberling JA, DeMaster EG, Shirota FN..  (1989)  N1-alkyl-substituted derivatives of chlorpropamide as inhibitors of aldehyde dehydrogenase.,  32  (6): [PMID:2657066] [10.1021/jm00126a032]

2. Nagasawa HT, Elberling JA, Goon DJ, Shirota FN..  (1994)  Latent alkyl isocyanates as inhibitors of aldehyde dehydrogenase in vivo.,  37  (24): [PMID:7990120] [10.1021/jm00050a018]

Source

Source(1):

• Scientific Literature