SID47193990

ID: ALA1563939

Chembl Id: CHEMBL1563939

PubChem CID: 11958363

Max Phase: Preclinical

Molecular Formula: C16H20N6O

Molecular Weight: 312.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1

Standard InChI:  InChI=1S/C16H20N6O/c1-2-7-23-12-8-10-11(9-17)16(22-5-3-4-6-22)21-15(19)13(10)14(18)20-12/h8H,2-7H2,1H3,(H2,18,20)(H2,19,21)

Standard InChI Key:  SFOWVXGRGNFIHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1563939

   1,8-Diamino-6-propoxy-3-pyrrolidino-2,7-naphthyridine-4-carbonitrile

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: 312.38

Molecular Weight (Monoisotopic): 312.1699

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 114.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.62

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays