(1R,4S,5R,9S,10R,13S)-13-(hydroxymethyl)-5,9-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.0^{1,10}.0^{4,9}]heptadecane-5-carboxylic acid

ID: ALA3358958

Chembl Id: CHEMBL3358958

PubChem CID: 118723180

Max Phase: Preclinical

Molecular Formula: C20H30O5

Molecular Weight: 350.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC(=O)O[C@@](CO)(CC[C@H]12)C3

Standard InChI:  InChI=1S/C20H30O5/c1-17-6-3-7-18(2,16(23)24)13(17)4-8-19-10-15(22)25-20(11-19,12-21)9-5-14(17)19/h13-14,21H,3-12H2,1-2H3,(H,23,24)/t13-,14-,17+,18+,19-,20-/m0/s1

Standard InChI Key:  XVRICXOPBQUECJ-ABYZYQIESA-N

Alternative Forms

1. Parent:

   

   ALA3358958

   ---

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

Calculated Properties

Molecular Weight: 350.46

Molecular Weight (Monoisotopic): 350.2093

AlogP: 3.14

#Rotatable Bonds: 2

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.38

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: -0.22

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: 2.58

References

1. Ye N, Ding Y, Wild C, Shen Q, Zhou J..  (2014)  Small molecule inhibitors targeting activator protein 1 (AP-1).,  57  (16): [PMID:24831826] [10.1021/jm5004733]

Source

Source(1):

• Scientific Literature