ID: ALA5207367

Max Phase: Preclinical

Molecular Formula: C23H20N6O5

Molecular Weight: 460.45

Representations

Canonical SMILES:  Nc1nc(Oc2ccc(NC(=O)N[C@@H](CC(=O)c3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C23H20N6O5/c24-22-28-19-16(10-11-25-19)20(29-22)34-15-8-6-14(7-9-15)26-23(33)27-17(21(31)32)12-18(30)13-4-2-1-3-5-13/h1-11,17H,12H2,(H,31,32)(H2,26,27,33)(H3,24,25,28,29)/t17-/m0/s1

Standard InChI Key:  MPEMLIMSVBCELK-KRWDZBQOSA-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: 460.45

Molecular Weight (Monoisotopic): 460.1495

AlogP: 3.18

#Rotatable Bonds: 8

Polar Surface Area: 172.32

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.32

CX Basic pKa: 6.52

CX LogP: 0.58

CX LogD: -0.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.86

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