US8742113, 126

ID: ALA4114693

PubChem CID: 86766016

Max Phase: Preclinical

Molecular Formula: C24H24N4O5

Molecular Weight: 448.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(NCCO)cc1C

Standard InChI:  InChI=1S/C24H24N4O5/c1-3-32-24(31)20-21(30)19(12-15-13-27-22-17(15)5-4-8-26-22)33-23(20)28-18-7-6-16(11-14(18)2)25-9-10-29/h4-8,11-13,20,25,29H,3,9-10H2,1-2H3,(H,26,27)/b19-12-,28-23-

Standard InChI Key:  HIYZTWSPZHDMJU-URYGXRHHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4114693

   ethyl (5Z)-2-[4-(2-hydroxyethylamino)-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

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: 448.48

Molecular Weight (Monoisotopic): 448.1747

AlogP: 3.13

#Rotatable Bonds: 7

Polar Surface Area: 125.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: 3.91

CX LogP: 2.88

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.86

References

1.  (2014)  Furanone derivative, 

Source

Source(1):

• BindingDB Database