ID: ALA491984

Max Phase: Preclinical

Molecular Formula: C27H38O4

Molecular Weight: 426.60

Molecule Type: Small molecule

Representations

Synonyms (1): stypoquinonic acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=CC(=O)C=C(C[C@]2(C)[C@H]3CCC(=C(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC[C@H]2C)C1=O

Standard InChI:  InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22-,23+,26+,27+/m1/s1

Standard InChI Key:  UKTQYWBDQDXWDJ-NTNJQHIWSA-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: 426.60

Molecular Weight (Monoisotopic): 426.2770

AlogP: 6.07

#Rotatable Bonds: 5

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.97

CX Basic pKa:

CX LogP: 6.17

CX LogD: 3.77

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 2.78

References

1. Wessels M, König GM, Wright AD..  (1999)  A new tyrosine kinase inhibitor from the marine brown alga Stypopodium zonale.,  62  (6): [PMID:10395524] [10.1021/np990010h]

Source

Source(1):

• Scientific Literature