(3S,4r,5R)-3,5-diamino-1-(3-(2-(3-fluoropyridin-2-yl)imidazo[1,5-b]pyridazin-7-ylamino)pyridin-4-yl)piperidin-4-ol

ID: ALA3904539

Chembl Id: CHEMBL3904539

PubChem CID: 134135721

Max Phase: Preclinical

Molecular Formula: C21H22FN9O

Molecular Weight: 435.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@H](N)[C@H]1O

Standard InChI:  InChI=1S/C21H22FN9O/c22-13-2-1-6-26-19(13)16-4-3-12-8-27-21(31(12)29-16)28-17-9-25-7-5-18(17)30-10-14(23)20(32)15(24)11-30/h1-9,14-15,20,32H,10-11,23-24H2,(H,27,28)/t14-,15+,20+

Standard InChI Key:  FAZMPKDPEUFZHA-QVDMIQRCSA-N

Alternative Forms

1. Parent:

   

   ALA3904539

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 435.47

Molecular Weight (Monoisotopic): 435.1931

AlogP: 0.90

#Rotatable Bonds: 4

Polar Surface Area: 143.51

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.78

CX Basic pKa: 9.37

CX LogP: 0.39

CX LogD: -2.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.03

References

1. Wurz RP, Sastri C, D'Amico DC, Herberich B, Jackson CLM, Pettus LH, Tasker AS, Wu B, Guerrero N, Lipford JR, Winston JT, Yang Y, Wang P, Nguyen Y, Andrews KL, Huang X, Lee MR, Mohr C, Zhang JD, Reid DL, Xu Y, Zhou Y, Wang HL..  (2016)  Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.,  26  (22): [PMID:27769621] [10.1016/j.bmcl.2016.09.067]

Source

Source(1):

• Scientific Literature