SID17505611

ID: ALA2004978

Chembl Id: CHEMBL2004978

PubChem CID: 135497995

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccccc1O)/C(O)=C\C1=NC2(CCCC2)Cc2ccccc21

Standard InChI:  InChI=1S/C23H23N3O3/c27-20-10-4-2-8-17(20)15-24-26-22(29)21(28)13-19-18-9-3-1-7-16(18)14-23(25-19)11-5-6-12-23/h1-4,7-10,13,15,27-28H,5-6,11-12,14H2,(H,26,29)/b21-13+,24-15+

Standard InChI Key:  QOBLGNJPECBIEP-VIAAJXJMSA-N

Alternative Forms

1. Parent:

   

   ALA2004978

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 94.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.89

CX Basic pKa: 4.78

CX LogP: 3.78

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -0.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays