30-Aminobetulin

ID: ALA4161329

Chembl Id: CHEMBL4161329

PubChem CID: 145959915

Max Phase: Preclinical

Molecular Formula: C30H51NO2

Molecular Weight: 457.74

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H51NO2/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,32-33H,1,7-18,31H2,2-6H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  KANHOONYHIGPDN-ROUWMTJPSA-N

Alternative Forms

1. Parent:

   

   ALA4161329

   ---

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: 457.74

Molecular Weight (Monoisotopic): 457.3920

AlogP: 5.94

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 4.78

CX LogD: 2.59

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 3.06

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