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

ID: ALA5282818

Chembl Id: CHEMBL5282818

Max Phase: Preclinical

Molecular Formula: C23H14N6O

Molecular Weight: 390.41

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc2ccccc2n2nnnc12

Standard InChI:  InChI=1S/C23H14N6O/c24-12-18-20(16-10-9-13-5-1-3-7-15(13)21(16)30-22(18)25)17-11-14-6-2-4-8-19(14)29-23(17)26-27-28-29/h1-11,20H,25H2

Standard InChI Key:  HBSPNNFSDCBCEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282818

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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: 390.41

Molecular Weight (Monoisotopic): 390.1229

AlogP: 3.65

#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: 1.68

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.41

References

1. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature