ID: ALA4227742

Max Phase: Preclinical

Molecular Formula: C16H26Cl6N2O2

Molecular Weight: 491.11

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H26Cl6N2O2/c1-6-13(25)11(7-9(2)15(17,18)19)23-14(26)12(24(4)5)8-10(3)16(20,21)22/h9-12H,6-8H2,1-5H3,(H,23,26)/t9-,10-,11-,12-/m0/s1

Standard InChI Key:  HOXGICVBHXJSEI-BJDJZHNGSA-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: 491.11

Molecular Weight (Monoisotopic): 488.0125

AlogP: 5.17

#Rotatable Bonds: 9

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.87

CX Basic pKa: 7.39

CX LogP: 5.03

CX LogD: 4.73

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.45

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