3-(4-((4-(Hydroxybis(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)methyl)phenyl)-1,1-dimethylurea

ID: ALA3933828

Chembl Id: CHEMBL3933828

Cas Number: 494786-13-9

PubChem CID: 11837558

Max Phase: Preclinical

Molecular Formula: C30H31F6N3O2

Molecular Weight: 579.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)Nc1ccc(CN2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C30H31F6N3O2/c1-38(2)27(40)37-26-13-3-20(4-14-26)19-39-17-15-23(16-18-39)28(41,21-5-9-24(10-6-21)29(31,32)33)22-7-11-25(12-8-22)30(34,35)36/h3-14,23,41H,15-19H2,1-2H3,(H,37,40)

Standard InChI Key:  PMPKMTDYPOAEEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3933828

   N'-[4-[[4-[Hydroxybis[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]methyl]phenyl]-N,N-dimethyl-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: 579.59

Molecular Weight (Monoisotopic): 579.2320

AlogP: 6.97

#Rotatable Bonds: 6

Polar Surface Area: 55.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.99

CX Basic pKa: 8.40

CX LogP: 6.09

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.00

References

1. Kondengaden SM, Luo LF, Huang K, Zhu M, Zang L, Bataba E, Wang R, Luo C, Wang B, Li KK, Wang PG..  (2016)  Discovery of novel small molecule inhibitors of lysine methyltransferase G9a and their mechanism in leukemia cell lines.,  122  [PMID:27393948] [10.1016/j.ejmech.2016.06.028]

Source

Source(1):

• Scientific Literature