N-{1-[5-({4-[3-(Cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl}methoxy)pyrazin-2-yl]ethyl}acetamide

ID: ALA4796473

Chembl Id: CHEMBL4796473

PubChem CID: 134226811

Max Phase: Preclinical

Molecular Formula: C25H25F2N3O4

Molecular Weight: 469.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1cnc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1

Standard InChI:  InChI=1S/C25H25F2N3O4/c1-15(30-16(2)31)24-11-29-25(12-28-24)33-14-21-22(26)9-20(10-23(21)27)34-19-5-3-4-18(8-19)32-13-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,30,31)

Standard InChI Key:  VMXGIEFLLPSRDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796473

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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: 469.49

Molecular Weight (Monoisotopic): 469.1813

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.98

References

1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H.  (2021)  Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors.,  35  [PMID:33607488] [10.1016/j.bmc.2021.116056]

Source

Source(1):

• Scientific Literature