ID: ALA2008708

Chembl Id: CHEMBL2008708

Max Phase: Preclinical

Molecular Formula: C16H10N4

Molecular Weight: 258.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12

Standard InChI:  InChI=1S/C16H10N4/c1-2-6-11-9(4-1)13-12(19-11)8-18-14-10-5-3-7-17-16(10)20-15(13)14/h1-8,19H,(H,17,20)

Standard InChI Key:  YVTIEXKHDRKBSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2008708

   ---

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: 258.28

Molecular Weight (Monoisotopic): 258.0905

AlogP: 3.75

#Rotatable Bonds: ┄

Polar Surface Area: 57.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 2.74

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 5

Heavy Atoms: 20

QED Weighted: 0.44

Np Likeness Score: -0.11

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature