US9346786, 102

ID: ALA3981870

PubChem CID: 58312656

Max Phase: Preclinical

Molecular Formula: C31H31ClF2N4O4

Molecular Weight: 597.06

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H31ClF2N4O4/c1-2-38(31(41)42-25-10-7-23(33)8-11-25)28-19-37(18-26(28)20-3-5-22(32)6-4-20)29(39)21-13-15-36(16-14-21)30(40)27-12-9-24(34)17-35-27/h3-12,17,21,26,28H,2,13-16,18-19H2,1H3/t26-,28+/m0/s1

Standard InChI Key:  DAVMOKGEIQROMC-XTEPFMGCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3981870

   (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)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: 597.06

Molecular Weight (Monoisotopic): 596.2002

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 83.05

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: -1.35

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database