N-(4-(2-(4-methyl-1H-benzo[d]imidazol-2-yl)-5,6-dihydro-4H-benzo[b]thieno[2,3-d]azepine-6-carbonyl)phenyl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)nicotinamide

ID: ALA4090210

PubChem CID: 121425603

Max Phase: Preclinical

Molecular Formula: C40H36N6O3S

Molecular Weight: 680.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2[nH]c(-c3cc4c(s3)-c3ccccc3N(C(=O)c3ccc(NC(=O)c5cccnc5N5CC6(CCOCC6)C5)cc3)CC4)nc12

Standard InChI:  InChI=1S/C40H36N6O3S/c1-25-6-4-9-31-34(25)44-36(43-31)33-22-27-15-19-46(32-10-3-2-7-29(32)35(27)50-33)39(48)26-11-13-28(14-12-26)42-38(47)30-8-5-18-41-37(30)45-23-40(24-45)16-20-49-21-17-40/h2-14,18,22H,15-17,19-21,23-24H2,1H3,(H,42,47)(H,43,44)

Standard InChI Key:  GEMXANAXDBFEFD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4090210

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 680.83

Molecular Weight (Monoisotopic): 680.2570

AlogP: 7.73

#Rotatable Bonds: 5

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.20

CX Basic pKa: 5.23

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.19

Np Likeness Score: -1.30

References

1. Fordyce EAF, Brookes DW, Lise-Ciana C, Coates MS, Hunt SF, Ito K, King-Underwood J, Onions ST, Parra GF, Rapeport G, Sherbukhin V, Stockwell JA, Strong P, Thomas JC, Murray J..  (2017)  Discovery of novel benzothienoazepine derivatives as potent inhibitors of respiratory syncytial virus.,  27  (10): [PMID:28372911] [10.1016/j.bmcl.2017.03.053]

Source

Source(1):

• Scientific Literature