ID: ALA2326811

Max Phase: Preclinical

Molecular Formula: C39H62ClNO3

Molecular Weight: 591.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@@H](O)C#CCN3CCCC3)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.Cl

Standard InChI:  InChI=1S/C39H61NO3.ClH/c1-26(2)28-15-20-39(32(42)12-11-25-40-23-9-10-24-40)22-21-37(7)29(34(28)39)13-14-31-36(6)18-17-33(43-27(3)41)35(4,5)30(36)16-19-38(31,37)8;/h28-34,42H,1,9-10,13-25H2,2-8H3;1H/t28-,29+,30-,31+,32-,33-,34+,36-,37+,38+,39+;/m0./s1

Standard InChI Key:  AJBILTQISOIFIL-JTVPFMRISA-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: 591.92

Molecular Weight (Monoisotopic): 591.4651

AlogP: 8.04

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

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: 7.84

CX LogP: 7.57

CX LogD: 6.99

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 2.09

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