ID: ALA5198990

Max Phase: Preclinical

Molecular Formula: C15H14N6O4

Molecular Weight: 342.32

Representations

Canonical SMILES:  Nc1nc(Oc2ccc(NC(=O)NCC(=O)O)cc2)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C15H14N6O4/c16-14-20-12-10(5-6-17-12)13(21-14)25-9-3-1-8(2-4-9)19-15(24)18-7-11(22)23/h1-6H,7H2,(H,22,23)(H2,18,19,24)(H3,16,17,20,21)

Standard InChI Key:  QYMUJFWDEDCLCI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 342.32

Molecular Weight (Monoisotopic): 342.1077

AlogP: 1.54

#Rotatable Bonds: 5

Polar Surface Area: 155.25

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.27

CX Basic pKa: 6.52

CX LogP: -1.11

CX LogD: -1.91

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -1.18

References

1. Henry SP, Liosi ME, Ippolito JA, Cutrona KJ, Krimmer SG, Newton AS, Schlessinger J, Jorgensen WL..  (2022)  Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies.,  13  (5.0): [PMID:35586418] [10.1021/acsmedchemlett.2c00051]

Source

Source(1):

• Scientific Literature