3-alpha-Amino-28-O-acetylbetulin

ID: ALA4167089

Chembl Id: CHEMBL4167089

PubChem CID: 145954058

Max Phase: Preclinical

Molecular Formula: C32H53NO2

Molecular Weight: 483.78

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H53NO2/c1-20(2)22-11-16-32(19-35-21(3)34)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(33)28(4,5)24(29)12-15-31(25,30)8/h22-27H,1,9-19,33H2,2-8H3/t22-,23+,24-,25+,26+,27+,29-,30+,31+,32+/m0/s1

Standard InChI Key:  ANFHMJBOJZCMOR-QATLPOCJSA-N

Alternative Forms

1. Parent:

   

   ALA4167089

   ---

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

Calculated Properties

Molecular Weight: 483.78

Molecular Weight (Monoisotopic): 483.4076

AlogP: 7.53

#Rotatable Bonds: 3

Polar Surface Area: 52.32

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.20

CX LogP: 6.50

CX LogD: 3.90

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 2.78

References

1. Pettit GR, Melody N, Chapuis JC..  (2018)  Antineoplastic Agents. 606. The Betulastatins.,  81  (3): [PMID:29303263] [10.1021/acs.jnatprod.7b00536]

Source

Source(1):

• Scientific Literature