ID: ALA522424

Max Phase: Preclinical

Molecular Formula: C15H13ClO3

Molecular Weight: 276.72

Molecule Type: Small molecule

Representations

Synonyms (1): CG-10-248
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O

Standard InChI:  InChI=1S/C15H13ClO3/c1-15(2)6-5-10-13(18)12(17)9-4-3-8(16)7-11(9)14(10)19-15/h3-4,7H,5-6H2,1-2H3

Standard InChI Key:  RTDZBRHYOPGZAM-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: 276.72

Molecular Weight (Monoisotopic): 276.0553

AlogP: 3.41

#Rotatable Bonds: 0

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 1.08

References

1. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O..  (2008)  Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships.,  43  (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023]

Source

Source(1):

• Scientific Literature