ID: ALA2326817

Max Phase: Preclinical

Molecular Formula: C34H52O3

Molecular Weight: 508.79

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)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C34H52O3/c1-10-27(36)34-18-13-23(21(2)3)29(34)24-11-12-26-31(7)16-15-28(37-22(4)35)30(5,6)25(31)14-17-33(26,9)32(24,8)19-20-34/h1,23-29,36H,2,11-20H2,3-9H3/t23-,24+,25-,26+,27-,28-,29+,31-,32+,33+,34+/m0/s1

Standard InChI Key:  FLMDFQCFKWSQJL-OLMWJSBESA-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: 508.79

Molecular Weight (Monoisotopic): 508.3916

AlogP: 7.57

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 2.68

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