N,N'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)-bis(N-(1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl)benzamide)

ID: ALA3960649

PubChem CID: 134155062

Max Phase: Preclinical

Molecular Formula: C40H54N4O6

Molecular Weight: 686.89

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)c1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N(C(=O)c1ccccc1)C(C)(C)C(=O)NC1CCCCC1

Standard InChI: InChI=1S/C40H54N4O6/c1-39(2,37(47)41-29-21-13-7-14-22-29)43(35(45)27-17-9-5-10-18-27)31-25-49-34-32(26-50-33(31)34)44(36(46)28-19-11-6-12-20-28)40(3,4)38(48)42-30-23-15-8-16-24-30/h5-6,9-12,17-20,29-34H,7-8,13-16,21-26H2,1-4H3,(H,41,47)(H,42,48)/t31-,32-,33+,34+/m0/s1

Standard InChI Key: AZDHNFVIEQFGLP-PSWJWLENSA-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: 686.89	Molecular Weight (Monoisotopic): 686.4043	AlogP: 5.26	#Rotatable Bonds: 10
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: 5.56	CX LogD: 5.56
Aromatic Rings: 2	Heavy Atoms: 50	QED Weighted: 0.35	Np Likeness Score: -0.20

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]

N,N'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)-bis(N-(1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl)benzamide)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source