ID: ALA5209412

Max Phase: Preclinical

Molecular Formula: C23H22N6O5

Molecular Weight: 462.47

Representations

Canonical SMILES:  Nc1nc(Oc2ccc(NC(=O)N[C@@H](COCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C23H22N6O5/c24-22-28-19-17(10-11-25-19)20(29-22)34-16-8-6-15(7-9-16)26-23(32)27-18(21(30)31)13-33-12-14-4-2-1-3-5-14/h1-11,18H,12-13H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1

Standard InChI Key:  UWAZOIAUTVXDSR-SFHVURJKSA-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: 462.47

Molecular Weight (Monoisotopic): 462.1652

AlogP: 3.12

#Rotatable Bonds: 9

Polar Surface Area: 164.48

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 6.52

CX LogP: 0.81

CX LogD: 0.00

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.93

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