(S)-(4-chloro-2-fluorophenyl)(3-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylamino)pyrrolidin-1-yl)methanone

ID: ALA5078321

Chembl Id: CHEMBL5078321

PubChem CID: 164120834

Max Phase: Preclinical

Molecular Formula: C25H31ClFN9O

Molecular Weight: 528.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)CC1

Standard InChI:  InChI=1S/C25H31ClFN9O/c1-3-34-8-10-35(11-9-34)23-14-21(29-22-12-16(2)32-33-22)30-25(31-23)28-18-6-7-36(15-18)24(37)19-5-4-17(26)13-20(19)27/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,28,29,30,31,32,33)/t18-/m0/s1

Standard InChI Key:  YFIGOXZDFNSYNP-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5078321

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.04

Molecular Weight (Monoisotopic): 527.2324

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 105.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.25

CX Basic pKa: 7.63

CX LogP: 4.03

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -2.28

References

1. Chi YH, Yeh TK, Ke YY, Lin WH, Tsai CH, Wang WP, Chen YT, Su YC, Wang PC, Chen YF, Wu ZW, Yeh JY, Hung MC, Wu MH, Wang JY, Chen CP, Song JS, Shih C, Chen CT, Chang CP..  (2021)  Discovery and Synthesis of a Pyrimidine-Based Aurora Kinase Inhibitor to Reduce Levels of MYC Oncoproteins.,  64  (11.0): [PMID:34009981] [10.1021/acs.jmedchem.0c01806]

Source

Source(1):

• Scientific Literature