ID: ALA2326822

Max Phase: Preclinical

Molecular Formula: C47H76ClNO3

Molecular Weight: 702.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN(C3CCCCC3)C3CCCCC3)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/C47H75NO3.ClH/c1-32(2)36-23-28-47(40(50)20-15-31-48(34-16-11-9-12-17-34)35-18-13-10-14-19-35)30-29-45(7)37(42(36)47)21-22-39-44(6)26-25-41(51-33(3)49)43(4,5)38(44)24-27-46(39,45)8;/h34-42,50H,1,9-14,16-19,21-31H2,2-8H3;1H/t36-,37+,38-,39+,40+,41-,42+,44-,45+,46+,47+;/m0./s1

Standard InChI Key:  BWJLOACDKVCNDR-FMRLLPFISA-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: 702.12

Molecular Weight (Monoisotopic): 701.5747

AlogP: 10.91

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: BASE

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: 9.95

CX LogP: 10.76

CX LogD: 8.25

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: 1.77

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