N-((R)-2-((S)-3-amino-7-(4-fluorophenyl)-3-methyl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropyl)-4-(2-hydroxyethoxy)-3-methoxybenzamide

ID: ALA4522047

PubChem CID: 122502998

Max Phase: Preclinical

Molecular Formula: C27H28F4N4O5

Molecular Weight: 564.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OCCO

Standard InChI:  InChI=1S/C27H28F4N4O5/c1-25(32)13-33-23-18(25)12-21(35-22(23)15-3-6-17(28)7-4-15)26(38,27(29,30)31)14-34-24(37)16-5-8-19(40-10-9-36)20(11-16)39-2/h3-8,11-12,33,36,38H,9-10,13-14,32H2,1-2H3,(H,34,37)/t25-,26-/m1/s1

Standard InChI Key:  QOOACNYSVGAWOH-CLJLJLNGSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4522047

   ---

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: 564.54

Molecular Weight (Monoisotopic): 564.1996

AlogP: 3.05

#Rotatable Bonds: 9

Polar Surface Area: 138.96

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.74

CX Basic pKa: 8.94

CX LogP: 1.74

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.52

References

1. Cockerill GS, Good JAD, Mathews N..  (2019)  State of the Art in Respiratory Syncytial Virus Drug Discovery and Development.,  62  (7): [PMID:30411898] [10.1021/acs.jmedchem.8b01361]

Source

Source(1):

• Scientific Literature