ID: ALA507439

Max Phase: Preclinical

Molecular Formula: C33H51N3O3

Molecular Weight: 537.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)N1CCN(c2ccccn2)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/C33H51N3O3/c1-22(7-10-30(39)36-18-16-35(17-19-36)29-6-4-5-15-34-29)25-8-9-26-31-27(12-14-33(25,26)3)32(2)13-11-24(37)20-23(32)21-28(31)38/h4-6,15,22-28,31,37-38H,7-14,16-21H2,1-3H3/t22-,23+,24-,25-,26+,27+,28-,31+,32+,33-/m1/s1

Standard InChI Key:  HUNMKYSNJWDJOJ-BEJUQJOXSA-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: 537.79

Molecular Weight (Monoisotopic): 537.3930

AlogP: 5.14

#Rotatable Bonds: 5

Polar Surface Area: 76.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 4.47

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.54

Np Likeness Score: 0.73

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