5-((3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylpropanamido)methyl)-2-methylfuran-3-carboxylic acid

ID: ALA5180458

Chembl Id: CHEMBL5180458

PubChem CID: 119221982

Max Phase: Preclinical

Molecular Formula: C16H19N3O5

Molecular Weight: 333.34

Names and Identifiers

Canonical SMILES:  Cc1oc(CN(C)C(=O)CCc2nc(C3CC3)no2)cc1C(=O)O

Standard InChI:  InChI=1S/C16H19N3O5/c1-9-12(16(21)22)7-11(23-9)8-19(2)14(20)6-5-13-17-15(18-24-13)10-3-4-10/h7,10H,3-6,8H2,1-2H3,(H,21,22)

Standard InChI Key:  QFOSACYCLBYVKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180458

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Molecule Features

Natural Product: No

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: 333.34

Molecular Weight (Monoisotopic): 333.1325

AlogP: 2.14

#Rotatable Bonds: 7

Polar Surface Area: 109.67

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: -1.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.94

References

1. He S, Liu Y, Chu X, Li Q, Lyu W, Liu Y, Xing S, Feng F, Liu W, Guo Q, Zhao L, Sun H..  (2022)  Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance.,  13  (8.0): [PMID:35978698] [10.1021/acsmedchemlett.2c00175]

Source

Source(1):

• Scientific Literature