Alutacenoic Acid A

ID: ALA5286863

Chembl Id: CHEMBL5286863

Max Phase: Preclinical

Molecular Formula: C11H16O3

Molecular Weight: 196.25

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCCc1cc1=O

Standard InChI:  InChI=1S/C11H16O3/c12-10-8-9(10)6-4-2-1-3-5-7-11(13)14/h8H,1-7H2,(H,13,14)

Standard InChI Key:  GZQURNFPUYOHDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286863

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 196.25

Molecular Weight (Monoisotopic): 196.1099

AlogP: 1.89

#Rotatable Bonds: 8

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.82

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: 0.69

References

1. Al-Horani RA, Kar S..  (2020)  Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism.,  200  [PMID:32502864] [10.1016/j.ejmech.2020.112442]

Source

Source(1):

• Scientific Literature