US9346786, 41

ID: ALA3982917

PubChem CID: 53246388

Max Phase: Preclinical

Molecular Formula: C30H30Cl2F2N4O3

Molecular Weight: 603.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1

Standard InChI:  InChI=1S/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-5-22(33)6-8-23)27-18-37(17-24(27)20-3-9-25(32)26(34)15-20)29(39)19-11-13-36(14-12-19)28-10-4-21(31)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1

Standard InChI Key:  ZZRZEADTRZZNAZ-RPLLCQBOSA-N

Molfile:  

     RDKit          2D

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   -1.2357  -12.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3 32  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3982917

   (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-chloropyridin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

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: 603.50

Molecular Weight (Monoisotopic): 602.1663

AlogP: 6.40

#Rotatable Bonds: 6

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.43

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.81

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database