US9346786, 33

ID: ALA3985128

PubChem CID: 53246154

Max Phase: Preclinical

Molecular Formula: C31H30ClFN6O3

Molecular Weight: 589.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)cn1

Standard InChI:  InChI=1S/C31H30ClFN6O3/c32-22-3-1-20(2-4-22)27-18-38(30(40)21-11-13-37(14-12-21)29-17-35-24(15-34)16-36-29)19-28(27)39(25-7-8-25)31(41)42-26-9-5-23(33)6-10-26/h1-6,9-10,16-17,21,25,27-28H,7-8,11-14,18-19H2/t27-,28+/m0/s1

Standard InChI Key:  AFCKPNLNUZMTRI-WUFINQPMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985128

   (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate

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: 589.07

Molecular Weight (Monoisotopic): 588.2052

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 102.66

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: -1.53

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database