ID: ALA446643

Max Phase: Preclinical

Molecular Formula: C32H50N4O2

Molecular Weight: 522.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C32H50N4O2/c1-22(5-10-29(38)35-17-19-36(20-18-35)30-33-15-4-16-34-30)26-8-9-27-25-7-6-23-21-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h4,15-16,22-28,37H,5-14,17-21H2,1-3H3/t22-,23-,24-,25+,26-,27+,28+,31+,32-/m1/s1

Standard InChI Key:  WUJZBHGOFXNKJU-PSHFJSLNSA-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: 522.78

Molecular Weight (Monoisotopic): 522.3934

AlogP: 5.56

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.20

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: 0.75

References

1. El Kihel L, Clément M, Bazin MA, Descamps G, Khalid M, Rault S..  (2008)  New lithocholic and chenodeoxycholic piperazinylcarboxamides with antiproliferative and pro-apoptotic effects on human cancer cell lines.,  16  (18): [PMID:18768321] [10.1016/j.bmc.2008.07.046]

Source

Source(1):

• Scientific Literature