US8592454, 66

ID: ALA3651889

PubChem CID: 73265451

Max Phase: Preclinical

Molecular Formula: C29H30Cl2F6N4O3

Molecular Weight: 667.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1

Standard InChI:  InChI=1S/C29H30Cl2F6N4O3/c1-16(42)40-8-6-17(7-9-40)26(43)41-14-22(18-4-5-23(30)24(31)10-18)25(15-41)39(3)27(44)38(2)21-12-19(28(32,33)34)11-20(13-21)29(35,36)37/h4-5,10-13,17,22,25H,6-9,14-15H2,1-3H3/t22?,25-/m1/s1

Standard InChI Key:  LIXRIEAGLPGVJF-NRWPOFLRSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3651889

   1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

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: 667.48

Molecular Weight (Monoisotopic): 666.1599

AlogP: 6.77

#Rotatable Bonds: 4

Polar Surface Area: 64.17

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: -1.09

References

1.  (2013)  Nitrogen-containing heterocyclic compound and use of same, 

Source

Source(1):

• BindingDB Database