ID: ALA2326820

Max Phase: Preclinical

Molecular Formula: C37H57NO2

Molecular Weight: 547.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C37H57NO2/c1-25(2)26-14-19-37(31(40)11-10-24-38-22-8-9-23-38)21-20-35(6)27(32(26)37)12-13-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h26-29,31-32,40H,1,8-9,12-24H2,2-7H3/t26-,27+,28-,29+,31+,32+,34-,35+,36+,37+/m0/s1

Standard InChI Key:  FKGYMDZLWQLMKI-GCOHFONBSA-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: 547.87

Molecular Weight (Monoisotopic): 547.4389

AlogP: 7.67

#Rotatable Bonds: 3

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 7.84

CX LogP: 7.69

CX LogD: 7.12

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 2.10

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