ID: ALA492177

Max Phase: Preclinical

Molecular Formula: C23H37NO

Molecular Weight: 343.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C

Standard InChI:  InChI=1S/C23H37NO/c1-19(2)15-6-7-16-20(3)10-9-18(25)21(20,4)12-13-23(16)14-22(15,23)11-8-17(19)24-5/h15-17,24H,6-14H2,1-5H3/t15-,16-,17-,20-,21+,22+,23-/m0/s1

Standard InChI Key:  NTMZGMLZXHMVHC-HHBZDXFNSA-N

Molecule Features

Natural Product: Yes

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: 343.56

Molecular Weight (Monoisotopic): 343.2875

AlogP: 4.97

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.65

CX LogP: 4.53

CX LogD: 1.58

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: 3.12

References

1. Atta-ur-Rahman Au, Ata A, Naz S, Choudhary MI, Sener B, Turkoz S..  (1999)  New steroidal alkaloids from the roots of buxus sempervirens,  62  (5): [PMID:10346940] [10.1021/np980285h]

Source

Source(1):

• Scientific Literature