ID: ALA2326823

Max Phase: Preclinical

Molecular Formula: C37H60ClNO3

Molecular Weight: 565.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN(C)C)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/C37H59NO3.ClH/c1-24(2)26-15-20-37(30(40)12-11-23-38(9)10)22-21-35(7)27(32(26)37)13-14-29-34(6)18-17-31(41-25(3)39)33(4,5)28(34)16-19-36(29,35)8;/h26-32,40H,1,13-23H2,2-10H3;1H/t26-,27+,28-,29+,30+,31-,32+,34-,35+,36+,37+;/m0./s1

Standard InChI Key:  DNTBRYISSWTRPE-RVEOHCLXSA-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: 565.88

Molecular Weight (Monoisotopic): 565.4495

AlogP: 7.50

#Rotatable Bonds: 4

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: 7.92

CX LogP: 7.16

CX LogD: 6.53

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 2.33

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