4-(7-(4H-1,2,4-triazol-3-yl)benzo[c][2,6]naphthyridin-5-ylamino)-3-chlorophenol

ID: ALA1915445

Chembl Id: CHEMBL1915445

PubChem CID: 136042193

Max Phase: Preclinical

Molecular Formula: C20H13ClN6O

Molecular Weight: 388.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1

Standard InChI:  InChI=1S/C20H13ClN6O/c21-16-8-11(28)4-5-17(16)25-20-13-6-7-22-9-15(13)12-2-1-3-14(18(12)26-20)19-23-10-24-27-19/h1-10,28H,(H,25,26)(H,23,24,27)

Standard InChI Key:  RRCCIDQPUXDUMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915445

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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: 388.82

Molecular Weight (Monoisotopic): 388.0839

AlogP: 4.67

#Rotatable Bonds: 3

Polar Surface Area: 99.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: 4.41

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.00

References

1. Pierre F, Stefan E, Nédellec AS, Chevrel MC, Regan CF, Siddiqui-Jain A, Macalino D, Streiner N, Drygin D, Haddach M, O'Brien SE, Anderes K, Ryckman DM..  (2011)  7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity.,  21  (22): [PMID:21982499] [10.1016/j.bmcl.2011.09.059]

Source

Source(1):

• Scientific Literature