ID: ALA2326818

Max Phase: Preclinical

Molecular Formula: C32H48O2

Molecular Weight: 464.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#C[C@H](O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C32H48O2/c1-9-25(33)32-17-12-21(20(2)3)27(32)22-10-11-24-29(6)15-14-26(34)28(4,5)23(29)13-16-31(24,8)30(22,7)18-19-32/h1,21-25,27,33H,2,10-19H2,3-8H3/t21-,22+,23-,24+,25-,27+,29-,30+,31+,32+/m0/s1

Standard InChI Key:  GDKNNKCCAMCIFK-NHQBIICYSA-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: 464.73

Molecular Weight (Monoisotopic): 464.3654

AlogP: 7.21

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.02

CX LogD: 7.02

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 2.75

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