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

ID: ALA4798628

Chembl Id: CHEMBL4798628

PubChem CID: 162675163

Max Phase: Preclinical

Molecular Formula: C23H24O6

Molecular Weight: 396.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC#C)C(=O)OC2

Standard InChI:  InChI=1S/C23H24O6/c1-6-12-27-19(24)11-9-15(3)8-10-17-21(26-5)16(4)18-14-29-23(25)20(18)22(17)28-13-7-2/h1-2,8H,9-14H2,3-5H3/b15-8+

Standard InChI Key:  ULGYPHYBOUVHPW-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA4798628

   ---

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: 396.44

Molecular Weight (Monoisotopic): 396.1573

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: 0.82

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