ID: ALA3426528

Max Phase: Preclinical

Molecular Formula: C27H44N2O4

Molecular Weight: 460.66

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/C27H44N2O4/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/h20-22,30,32H,1,5-18H2,2-4H3/t20-,21-,22?,24+,25+,26+,27-/m0/s1

Standard InChI Key:  JBKILANFIBTXNQ-AHLSJQSVSA-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: 460.66

Molecular Weight (Monoisotopic): 460.3301

AlogP: 2.83

#Rotatable Bonds: 4

Polar Surface Area: 73.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa: 7.70

CX LogP: 2.59

CX LogD: 2.11

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 1.79

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