2-amino-4-(tetrazolo[1,5-a]quinolin-4-yl)-4H-chromene-3-carbonitrile

ID: ALA5275527

Chembl Id: CHEMBL5275527

Max Phase: Preclinical

Molecular Formula: C19H12N6O

Molecular Weight: 340.35

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)Oc2ccccc2C1c1cc2ccccc2n2nnnc12

Standard InChI:  InChI=1S/C19H12N6O/c20-10-14-17(12-6-2-4-8-16(12)26-18(14)21)13-9-11-5-1-3-7-15(11)25-19(13)22-23-24-25/h1-9,17H,21H2

Standard InChI Key:  KBOCOBZQLIOPHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275527

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.35

Molecular Weight (Monoisotopic): 340.1073

AlogP: 2.50

#Rotatable Bonds: 1

Polar Surface Area: 102.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.72

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.68

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature