2,2'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)bis((2-(4-fluorophenyl)acetyl)azanediyl)bis(N-cyclohexyl-2-methylpropanamide)

ID: ALA3936139

PubChem CID: 134149462

Max Phase: Preclinical

Molecular Formula: C42H56F2N4O6

Molecular Weight: 750.93

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)(C(=O)NC1CCCCC1)N(C(=O)Cc1ccc(F)cc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N(C(=O)Cc1ccc(F)cc1)C(C)(C)C(=O)NC1CCCCC1

Standard InChI: InChI=1S/C42H56F2N4O6/c1-41(2,39(51)45-31-11-7-5-8-12-31)47(35(49)23-27-15-19-29(43)20-16-27)33-25-53-38-34(26-54-37(33)38)48(36(50)24-28-17-21-30(44)22-18-28)42(3,4)40(52)46-32-13-9-6-10-14-32/h15-22,31-34,37-38H,5-14,23-26H2,1-4H3,(H,45,51)(H,46,52)/t33-,34-,37+,38+/m0/s1

Standard InChI Key: YFWFCKXIOQSHJN-QXOULVPSSA-N

Molfile:

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M  END

Associated Targets(Human)

KLK1 Tchem Kallikrein 1 (594 Activities)

Discover Target: KLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KLK7 Tchem Kallikrein 7 (657 Activities)

Discover Target: KLK7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 750.93	Molecular Weight (Monoisotopic): 750.4168	AlogP: 5.40	#Rotatable Bonds: 12
Polar Surface Area: 117.28	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.81	CX LogD: 5.81
Aromatic Rings: 2	Heavy Atoms: 54	QED Weighted: 0.30	Np Likeness Score: -0.33

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]

2,2'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)bis((2-(4-fluorophenyl)acetyl)azanediyl)bis(N-cyclohexyl-2-methylpropanamide)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source