US9346786, 30

ID: ALA3981375

PubChem CID: 53246151

Max Phase: Preclinical

Molecular Formula: C33H34ClFN4O4

Molecular Weight: 605.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)[C@H](c4ccc(Cl)cc4)C3)CC2)nc1

Standard InChI:  InChI=1S/C33H34ClFN4O4/c1-21(40)24-4-13-31(36-18-24)37-16-14-23(15-17-37)32(41)38-19-29(22-2-5-25(34)6-3-22)30(20-38)39(27-9-10-27)33(42)43-28-11-7-26(35)8-12-28/h2-8,11-13,18,23,27,29-30H,9-10,14-17,19-20H2,1H3/t29-,30+/m0/s1

Standard InChI Key:  RWLPPICDDRUMFS-XZWHSSHBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3981375

   (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetylpyridin-2-yl)piperidine-4-carbonyl]-4-(4-chlorophenyl)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: 605.11

Molecular Weight (Monoisotopic): 604.2253

AlogP: 5.95

#Rotatable Bonds: 7

Polar Surface Area: 83.05

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.10

CX LogP: 5.03

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.31

Np Likeness Score: -1.51

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database