1-[2-(2-Fluorophenyl)-4-(4-methoxybenzyl)-4H-thieno[3,2-b]-pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide

ID: ALA4099115

PubChem CID: 137660225

Max Phase: Preclinical

Molecular Formula: C30H32FN3O3S

Molecular Weight: 533.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)C1CCN(C(=O)c2cc3sc(-c4ccccc4F)cc3n2Cc2ccc(OC)cc2)CC1

Standard InChI:  InChI=1S/C30H32FN3O3S/c1-3-14-32-29(35)21-12-15-33(16-13-21)30(36)26-18-28-25(17-27(38-28)23-6-4-5-7-24(23)31)34(26)19-20-8-10-22(37-2)11-9-20/h4-11,17-18,21H,3,12-16,19H2,1-2H3,(H,32,35)

Standard InChI Key:  BGSDPTPWWIRWHY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4099115

   ---

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: 533.67

Molecular Weight (Monoisotopic): 533.2148

AlogP: 5.94

#Rotatable Bonds: 8

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.77

References

1. Ching KC, Tran TN, Amrun SN, Kam YW, Ng LF, Chai CL..  (2017)  Structural Optimizations of Thieno[3,2-b]pyrrole Derivatives for the Development of Metabolically Stable Inhibitors of Chikungunya Virus.,  60  (7): [PMID:28350454] [10.1021/acs.jmedchem.7b00180]

Source

Source(1):

• Scientific Literature