2,6-Difluoro-4-(2-(isopropylamino)-4-(4-(4-methylpiperazin-1-yl)phenyl)pyrimidin-5-yl)phenol

ID: ALA3604888

Chembl Id: CHEMBL3604888

PubChem CID: 122186121

Max Phase: Preclinical

Molecular Formula: C24H27F2N5O

Molecular Weight: 439.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1

Standard InChI:  InChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)

Standard InChI Key:  KDSPNDQAEMFZQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604888

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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: 439.51

Molecular Weight (Monoisotopic): 439.2184

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 64.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.23

CX Basic pKa: 7.95

CX LogP: 3.73

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.13

References

1. Jain R, Mathur M, Lan J, Costales A, Atallah G, Ramurthy S, Subramanian S, Setti L, Feucht P, Warne B, Doyle L, Basham S, Jefferson AB, Lindvall M, Appleton BA, Shafer CM..  (2015)  Discovery of Potent and Selective RSK Inhibitors as Biological Probes.,  58  (17): [PMID:26270416] [10.1021/acs.jmedchem.5b00450]

Source

Source(1):

• Scientific Literature