ID: ALA506973

Max Phase: Preclinical

Molecular Formula: C32H50N4O3

Molecular Weight: 538.78

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H50N4O3/c1-21(5-8-28(39)35-15-17-36(18-16-35)30-33-13-4-14-34-30)24-6-7-25-29-26(10-12-32(24,25)3)31(2)11-9-23(37)19-22(31)20-27(29)38/h4,13-14,21-27,29,37-38H,5-12,15-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,29+,31+,32-/m1/s1

Standard InChI Key:  MEMWAQOMLQQNBO-MSWJKYTLSA-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: 538.78

Molecular Weight (Monoisotopic): 538.3883

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 89.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.20

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.57

Np Likeness Score: 0.87

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