ID: ALA2326821

Max Phase: Preclinical

Molecular Formula: C41H67NO3

Molecular Weight: 621.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN(CCC)CCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C41H67NO3/c1-11-25-42(26-12-2)27-13-14-34(44)41-22-17-30(28(3)4)36(41)31-15-16-33-38(8)20-19-35(45-29(5)43)37(6,7)32(38)18-21-40(33,10)39(31,9)23-24-41/h30-36,44H,3,11-12,15-27H2,1-2,4-10H3/t30-,31+,32-,33+,34+,35-,36+,38-,39+,40+,41+/m0/s1

Standard InChI Key:  BMSIDZJYSFJWOY-KXALALLRSA-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: 621.99

Molecular Weight (Monoisotopic): 621.5121

AlogP: 9.06

#Rotatable Bonds: 8

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 8.94

CX LogP: 8.92

CX LogD: 7.37

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 1.97

References

1. Csuk R, Sczepek R, Siewert B, Nitsche C..  (2013)  Cytotoxic betulin-derived hydroxypropargylamines trigger apoptosis.,  21  (2): [PMID:23245801] [10.1016/j.bmc.2012.11.016]

Source

Source(1):

• Scientific Literature