6-(N-ethylacetamido)-2-(4-fluorophenyl)-5-(4-methoxy-3-((1-(pyrimidin-2-yl)cyclopropyl)carbamoyl)phenyl)-N-methylbenzofuran-3-carboxamide

ID: ALA4546966

PubChem CID: 155552218

Max Phase: Preclinical

Molecular Formula: C35H32FN5O5

Molecular Weight: 621.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C(C)=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1

Standard InChI:  InChI=1S/C35H32FN5O5/c1-5-41(20(2)42)27-19-29-25(30(33(44)37-3)31(46-29)21-7-10-23(36)11-8-21)18-24(27)22-9-12-28(45-4)26(17-22)32(43)40-35(13-14-35)34-38-15-6-16-39-34/h6-12,15-19H,5,13-14H2,1-4H3,(H,37,44)(H,40,43)

Standard InChI Key:  JLTMTIKOPCSSMO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546966

   ---

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: 621.67

Molecular Weight (Monoisotopic): 621.2387

AlogP: 5.86

#Rotatable Bonds: 9

Polar Surface Area: 126.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa: 1.11

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -0.78

References

1. Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF..  (2018)  Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.,  9  (12): [PMID:30613329] [10.1021/acsmedchemlett.8b00379]

Source

Source(1):

• Scientific Literature