1-(4-(2-(5-chloro-6-phenylfuro[2,3-d]pyrimidin-4-ylamino)ethyl)phenyl)-3-(2-((4-hydroxypiperidin-1-yl)methyl)phenyl)urea

ID: ALA4176720

Chembl Id: CHEMBL4176720

PubChem CID: 145971241

Max Phase: Preclinical

Molecular Formula: C33H33ClN6O3

Molecular Weight: 597.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccccc1CN1CCC(O)CC1

Standard InChI:  InChI=1S/C33H33ClN6O3/c34-29-28-31(36-21-37-32(28)43-30(29)23-6-2-1-3-7-23)35-17-14-22-10-12-25(13-11-22)38-33(42)39-27-9-5-4-8-24(27)20-40-18-15-26(41)16-19-40/h1-13,21,26,41H,14-20H2,(H,35,36,37)(H2,38,39,42)

Standard InChI Key:  WVLFHLOAIDRNCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176720

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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: 597.12

Molecular Weight (Monoisotopic): 596.2303

AlogP: 6.80

#Rotatable Bonds: 9

Polar Surface Area: 115.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.41

CX Basic pKa: 7.80

CX LogP: 5.23

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -1.15

References

1. Ke YY, Chang CP, Lin WH, Tsai CH, Chiu IC, Wang WP, Wang PC, Chen PY, Lin WH, Chang CF, Kuo PC, Song JS, Shih C, Hsieh HP, Chi YH..  (2018)  Design and synthesis of BPR1K653 derivatives targeting the back pocket of Aurora kinases for selective isoform inhibition.,  151  [PMID:29656197] [10.1016/j.ejmech.2018.03.064]

Source

Source(1):

• Scientific Literature