ID: ALA2204421

Max Phase: Preclinical

Molecular Formula: C18H32O2

Molecular Weight: 280.45

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  O=C(O)CCCCCCCCCCCC[C@@H]1C=CCC1

Standard InChI:  InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1

Standard InChI Key:  XMVQWNRDPAAMJB-QGZVFWFLSA-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: 280.45

Molecular Weight (Monoisotopic): 280.2402

AlogP: 5.72

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.95

CX Basic pKa:

CX LogP: 6.16

CX LogD: 3.75

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 1.13

References

1. García A, Bocanegra-García V, Palma-Nicolás JP, Rivera G..  (2012)  Recent advances in antitubercular natural products.,  49  [PMID:22280816] [10.1016/j.ejmech.2011.12.029]

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

3. Zhang Q, Fan Z, Zhang L, You Q, Wang L..  (2021)  Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer.,  64  (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631]

Source

Source(1):

• Scientific Literature