ID: ALA2326819

Max Phase: Preclinical

Molecular Formula: C39H65NO2

Molecular Weight: 579.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H65NO2/c1-25(2)28-16-21-39(33(42)13-12-24-40(26(3)4)27(5)6)23-22-37(10)29(34(28)39)14-15-31-36(9)19-18-32(41)35(7,8)30(36)17-20-38(31,37)11/h26-34,41-42H,1,14-24H2,2-11H3/t28-,29+,30-,31+,32-,33+,34+,36-,37+,38+,39+/m0/s1

Standard InChI Key:  URLIUGVLWUFSRY-URSGAFDUSA-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: 579.95

Molecular Weight (Monoisotopic): 579.5015

AlogP: 8.49

#Rotatable Bonds: 5

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 9.02

CX LogP: 8.27

CX LogD: 6.64

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: 2.07

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