ID: ALA3426525

Max Phase: Preclinical

Molecular Formula: C27H42N2O4

Molecular Weight: 458.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCCN4CCN(C)CC4)[C@@H]2CC[C@]1(O)C3

Standard InChI:  InChI=1S/C27H42N2O4/c1-19-22(30)26-10-6-20-24(2,21(26)7-11-27(19,32)18-26)8-5-9-25(20,3)23(31)33-17-16-29-14-12-28(4)13-15-29/h20-21,32H,1,5-18H2,2-4H3/t20-,21-,24+,25+,26+,27-/m0/s1

Standard InChI Key:  IDBVCALEWJCYPL-BMUFBPOZSA-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: 458.64

Molecular Weight (Monoisotopic): 458.3145

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 70.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa: 7.70

CX LogP: 3.50

CX LogD: 3.03

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: 1.58

References

1. Lin Z, Guo Y, Gao Y, Wang S, Wang X, Xie Z, Niu H, Chang W, Liu L, Yuan H, Lou H..  (2015)  ent-Kaurane Diterpenoids from Chinese Liverworts and Their Antitumor Activities through Michael Addition As Detected in Situ by a Fluorescence Probe.,  58  (9): [PMID:25856683] [10.1021/acs.jmedchem.5b00208]

Source

Source(1):

• Scientific Literature