ID: ALA490313

Max Phase: Preclinical

Molecular Formula: C28H42O4

Molecular Weight: 442.64

Molecule Type: Small molecule

Representations

Synonyms (1): Atomaric Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(C)c(O)c(C[C@]2(C)[C@H]3CCC(=C(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC[C@H]2C)c1

Standard InChI:  InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23-,24+,27+,28+/m1/s1

Standard InChI Key:  OZFVNSYPXRUABC-CDFQXQCSSA-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: 442.64

Molecular Weight (Monoisotopic): 442.3083

AlogP: 6.92

#Rotatable Bonds: 6

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.87

CX Basic pKa:

CX LogP: 6.90

CX LogD: 4.40

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: 2.22

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