SID14735740

ID: ALA2005729

Chembl Id: CHEMBL2005729

PubChem CID: 9585945

Max Phase: Preclinical

Molecular Formula: C17H17N3O3

Molecular Weight: 311.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2n(c1/N=C/N(C)C)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C17H17N3O3/c1-4-23-17(22)12-9-14-15(21)11-7-5-6-8-13(11)20(14)16(12)18-10-19(2)3/h5-10H,4H2,1-3H3/b18-10+

Standard InChI Key:  ICNYQYGZWUGUFF-VCHYOVAHSA-N

Alternative Forms

1. Parent:

   

   ALA2005729

   ethyl 3-{[(dimethylamino)methylene]amino}-9-oxo-9H-pyrrolo[1,2-a]indole-2-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: 311.34

Molecular Weight (Monoisotopic): 311.1270

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 63.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.03

CX LogP: 2.40

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -0.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays