ID: ALA117275

Max Phase: Preclinical

Molecular Formula: C37H56N2O2

Molecular Weight: 560.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)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/C37H56N2O2/c1-27(11-16-35(41)39-24-22-38(23-25-39)21-7-10-28-8-5-4-6-9-28)32-14-15-33-31-13-12-29-26-30(40)17-19-36(29,2)34(31)18-20-37(32,33)3/h4-10,27,29-34,40H,11-26H2,1-3H3/b10-7+/t27-,29-,30-,31+,32-,33+,34+,36+,37-/m1/s1

Standard InChI Key:  FSMVKSGRPGRAIG-YVUKCEICSA-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: 560.87

Molecular Weight (Monoisotopic): 560.4342

AlogP: 7.28

#Rotatable Bonds: 7

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.57

CX LogP: 6.84

CX LogD: 6.78

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 0.98

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