ID: ALA4228016

Max Phase: Preclinical

Molecular Formula: C14H19Cl6NO2

Molecular Weight: 446.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C14H19Cl6NO2/c1-4-11(22)10(7-9(3)14(18,19)20)21-12(23)6-5-8(2)13(15,16)17/h5-6,8-10H,4,7H2,1-3H3,(H,21,23)/b6-5+/t8-,9-,10-/m0/s1

Standard InChI Key:  ZQVVKTNITFQVMX-JKNZDJNPSA-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: 446.03

Molecular Weight (Monoisotopic): 442.9547

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.98

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: 0.54

References

1. Kapojos MM, Abdjul DB, Yamazaki H, Ohshiro T, Rotinsulu H, Wewengkang DS, Sumilat DA, Tomoda H, Namikoshi M, Uchida R..  (2018)  Callyspongiamides A and B, sterol O-acyltransferase inhibitors, from the Indonesian marine sponge Callyspongia sp.,  28  (10): [PMID:29631961] [10.1016/j.bmcl.2018.03.077]

Source

Source(1):

• Scientific Literature