ID: ALA2326824

Max Phase: Preclinical

Molecular Formula: C41H66ClNO3

Molecular Weight: 619.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCCCCC3)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/C41H65NO3.ClH/c1-28(2)30-17-22-41(34(44)14-13-27-42-25-11-9-10-12-26-42)24-23-39(7)31(36(30)41)15-16-33-38(6)20-19-35(45-29(3)43)37(4,5)32(38)18-21-40(33,39)8;/h30-36,44H,1,9-12,15-27H2,2-8H3;1H/t30-,31+,32-,33+,34+,35-,36+,38-,39+,40+,41+;/m0./s1

Standard InChI Key:  TVMCVPOTLUKJCZ-SWEISDATSA-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: 619.98

Molecular Weight (Monoisotopic): 619.4964

AlogP: 8.82

#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: 8.19

CX LogP: 8.46

CX LogD: 7.60

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: 1.98

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