(E)-6-(6-methoxy-7-methyl-3-oxo-4-(prop-2-yn-1-yloxy)-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid

ID: ALA4799041

Chembl Id: CHEMBL4799041

PubChem CID: 162675698

Max Phase: Preclinical

Molecular Formula: C20H22O6

Molecular Weight: 358.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2

Standard InChI:  InChI=1S/C20H22O6/c1-5-10-25-19-14(8-6-12(2)7-9-16(21)22)18(24-4)13(3)15-11-26-20(23)17(15)19/h1,6H,7-11H2,2-4H3,(H,21,22)/b12-6+

Standard InChI Key:  PZLAXINZBHSIIT-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA4799041

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.39

Molecular Weight (Monoisotopic): 358.1416

AlogP: 3.04

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.50

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: 1.10

References

1. Plunk MA,Quintana JM,Darden CM,Lawrence MC,Naziruddin B,Kane RR.  (2021)  Design and Catalyzed Activation of Mycophenolic Acid Prodrugs.,  12  (5.0): [PMID:34055230] [10.1021/acsmedchemlett.1c00079]

Source

Source(1):

• Scientific Literature