ID: ALA4227559

Max Phase: Preclinical

Molecular Formula: C14H20Cl6N2O2

Molecular Weight: 461.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C14H20Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1

Standard InChI Key:  FAXNAEOPEXUENY-XKNYDFJKSA-N

Molecule Features

Natural Product: Yes

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: 461.04

Molecular Weight (Monoisotopic): 457.9656

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: 0.41

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