ID: ALA2326825

Max Phase: Preclinical

Molecular Formula: C39H62ClNO4

Molecular Weight: 607.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl

Standard InChI:  InChI=1S/C39H61NO4.ClH/c1-26(2)28-13-18-39(32(42)10-9-21-40-22-24-43-25-23-40)20-19-37(7)29(34(28)39)11-12-31-36(6)16-15-33(44-27(3)41)35(4,5)30(36)14-17-38(31,37)8;/h28-34,42H,1,11-25H2,2-8H3;1H/t28-,29+,30-,31+,32+,33-,34+,36-,37+,38+,39+;/m0./s1

Standard InChI Key:  ZHYWACNUDYSLQR-ANJXUMOYSA-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: 607.92

Molecular Weight (Monoisotopic): 607.4601

AlogP: 7.27

#Rotatable Bonds: 4

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 5.53

CX LogP: 6.94

CX LogD: 6.94

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: 1.92

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