ID: ALA5209492

Max Phase: Preclinical

Molecular Formula: C17H17N7O5

Molecular Weight: 399.37

Representations

Canonical SMILES:  NC(=O)C[C@H](NC(=O)Nc1ccc(Oc2nc(N)nc3[nH]ccc23)cc1)C(=O)O

Standard InChI:  InChI=1S/C17H17N7O5/c18-12(25)7-11(15(26)27)22-17(28)21-8-1-3-9(4-2-8)29-14-10-5-6-20-13(10)23-16(19)24-14/h1-6,11H,7H2,(H2,18,25)(H,26,27)(H2,21,22,28)(H3,19,20,23,24)/t11-/m0/s1

Standard InChI Key:  PVSALMDOLIQQGE-NSHDSACASA-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: 399.37

Molecular Weight (Monoisotopic): 399.1291

AlogP: 0.78

#Rotatable Bonds: 7

Polar Surface Area: 198.34

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.27

CX Basic pKa: 6.52

CX LogP: -1.99

CX LogD: -2.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -0.87

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