N-((3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-b]furan-3-yl)-N-(1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl)benzamide

ID: ALA3891631

PubChem CID: 134137014

Max Phase: Preclinical

Molecular Formula: C30H38N2O5

Molecular Weight: 506.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C(=O)NC1CCCCC1)N(C(=O)c1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1

Standard InChI:  InChI=1S/C30H38N2O5/c1-30(2,29(34)31-23-16-10-5-11-17-23)32(28(33)22-14-8-4-9-15-22)24-19-36-27-25(20-37-26(24)27)35-18-21-12-6-3-7-13-21/h3-4,6-9,12-15,23-27H,5,10-11,16-20H2,1-2H3,(H,31,34)/t24-,25+,26+,27+/m0/s1

Standard InChI Key:  BWSWAUHPWHRBDT-FICKONGGSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3891631

   ---

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: 506.64

Molecular Weight (Monoisotopic): 506.2781

AlogP: 4.11

#Rotatable Bonds: 8

Polar Surface Area: 77.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.58

Np Likeness Score: -0.23

References

1. Barros TG, Santos JAN, de Souza BEG, Sodero ACR, de Souza AMT, da Silva DP, Rodrigues CR, Pinheiro S, Dias LRS, Abrahim-Vieira B, Puzer L, Muri EMF..  (2017)  Discovery of a new isomannide-based peptidomimetic synthetized by Ugi multicomponent reaction as human tissue kallikrein 1 inhibitor.,  27  (2): [PMID:27914800] [10.1016/j.bmcl.2016.11.051]

Source

Source(1):

• Scientific Literature