ID: ALA5285742

Max Phase: Preclinical

Molecular Formula: C21H29BrO4

Molecular Weight: 425.36

Representations

Canonical SMILES:  CCCCC/C=C\CC1(O)C=C(Br)C(=O)/C1=C\C=C\CCCC(=O)OC

Standard InChI:  InChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13+

Standard InChI Key:  SEUGRXZAXYVQIH-QVOMYVINSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.36

Molecular Weight (Monoisotopic): 424.1249

AlogP: 4.93

#Rotatable Bonds: 11

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.42

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: 2.14

References

1. Ren X, Xie X, Chen B, Liu L, Jiang C, Qian Q..  (2021)  Marine Natural Products: A Potential Source of Anti-hepatocellular Carcinoma Drugs.,  64  (12.0): [PMID:34128674] [10.1021/acs.jmedchem.0c02026]

Source

Source(1):

• Scientific Literature