ID: ALA2326814

Max Phase: Preclinical

Molecular Formula: C42H66INO3

Molecular Weight: 617.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN(CC#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)CC=C.CI

Standard InChI:  InChI=1S/C41H63NO3.CH3I/c1-11-25-42(26-12-2)27-13-14-34(44)41-22-17-30(28(3)4)36(41)31-15-16-33-38(8)20-19-35(45-29(5)43)37(6,7)32(38)18-21-40(33,10)39(31,9)23-24-41;1-2/h11-12,30-36,44H,1-3,15-27H2,4-10H3;1H3/t30-,31+,32-,33+,34-,35-,36+,38-,39+,40+,41+;/m0./s1

Standard InChI Key:  JWOIMEYKMJXXGG-XUWUEXSJSA-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: 617.96

Molecular Weight (Monoisotopic): 617.4808

AlogP: 8.61

#Rotatable Bonds: 8

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: 7.19

CX LogP: 8.62

CX LogD: 8.41

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 2.00

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