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

ID: ALA4175638

Chembl Id: CHEMBL4175638

PubChem CID: 57946415

Max Phase: Preclinical

Molecular Formula: C30H29ClN6O2

Molecular Weight: 541.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1

Standard InChI:  InChI=1S/C30H29ClN6O2/c1-37(2)18-21-7-6-10-24(17-21)36-30(38)35-23-13-11-20(12-14-23)15-16-32-28-25-26(31)27(22-8-4-3-5-9-22)39-29(25)34-19-33-28/h3-14,17,19H,15-16,18H2,1-2H3,(H,32,33,34)(H2,35,36,38)

Standard InChI Key:  NBZRNTFURGGIML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175638

   1-[4-[2-[(5-Chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-[3-[(dimethylamino)methyl]phenyl]urea

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: 541.06

Molecular Weight (Monoisotopic): 540.2041

AlogP: 6.90

#Rotatable Bonds: 9

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.36

CX LogP: 5.91

CX LogD: 4.91

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.22

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