ID: ALA3426527

Max Phase: Preclinical

Molecular Formula: C22H33BrO4

Molecular Weight: 441.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H33BrO4/c1-14-17(24)21-9-5-15-19(2,16(21)6-10-22(14,26)13-21)7-4-8-20(15,3)18(25)27-12-11-23/h15-17,24,26H,1,4-13H2,2-3H3/t15-,16-,17?,19+,20+,21+,22-/m0/s1

Standard InChI Key:  JTNZINVYUCZWES-HNYHLQPZSA-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: 441.41

Molecular Weight (Monoisotopic): 440.1562

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: 2.78

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