ID: ALA444704

Max Phase: Preclinical

Molecular Formula: C33H51N3O2

Molecular Weight: 521.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)N1CCN(c2ccccn2)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/C33H51N3O2/c1-23(7-12-31(38)36-20-18-35(19-21-36)30-6-4-5-17-34-30)27-10-11-28-26-9-8-24-22-25(37)13-15-32(24,2)29(26)14-16-33(27,28)3/h4-6,17,23-29,37H,7-16,18-22H2,1-3H3/t23-,24-,25-,26+,27-,28+,29+,32+,33-/m1/s1

Standard InChI Key:  AYRFGWPBDRGHFF-WCLVQGQUSA-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: 521.79

Molecular Weight (Monoisotopic): 521.3981

AlogP: 6.17

#Rotatable Bonds: 5

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 5.78

CX LogD: 5.74

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: 0.61

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