1-(1)H-2,4,8-triaza-3(4,2)-pyrimidina-1(3,5)-pyrazola-5(1,3)-benzenacyclononaphan-9-one

ID: ALA5271220

Chembl Id: CHEMBL5271220

Max Phase: Preclinical

Molecular Formula: C16H15N7O

Molecular Weight: 321.34

Names and Identifiers

Canonical SMILES:  O=C1NCCc2cccc(c2)Nc2nccc(n2)Nc2cc1[nH]n2

Standard InChI:  InChI=1S/C16H15N7O/c24-15-12-9-14(23-22-12)20-13-5-7-18-16(21-13)19-11-3-1-2-10(8-11)4-6-17-15/h1-3,5,7-9H,4,6H2,(H,17,24)(H3,18,19,20,21,22,23)

Standard InChI Key:  JYRVNWIIDPDHMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271220

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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: 321.34

Molecular Weight (Monoisotopic): 321.1338

AlogP: 1.97

#Rotatable Bonds: ┄

Polar Surface Area: 107.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.99

CX Basic pKa: 4.24

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: 0.59

References

1. Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T..  (2023)  Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2.,  14  (6): [PMID:37312836] [10.1021/acsmedchemlett.3c00127]

Source

Source(1):

• Scientific Literature