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

ID: ALA3901491

PubChem CID: 134134113

Max Phase: Preclinical

Molecular Formula: C42H58N4O8

Molecular Weight: 746.95

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(O)cc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N(C(=O)Cc1ccc(O)cc1)C(C)(C)C(=O)NC1CCCCC1

Standard InChI: InChI=1S/C42H58N4O8/c1-41(2,39(51)43-29-11-7-5-8-12-29)45(35(49)23-27-15-19-31(47)20-16-27)33-25-53-38-34(26-54-37(33)38)46(36(50)24-28-17-21-32(48)22-18-28)42(3,4)40(52)44-30-13-9-6-10-14-30/h15-22,29-30,33-34,37-38,47-48H,5-14,23-26H2,1-4H3,(H,43,51)(H,44,52)/t33-,34-,37+,38+/m0/s1

Standard InChI Key: XVYVVDBICUUUPU-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: 746.95	Molecular Weight (Monoisotopic): 746.4255	AlogP: 4.53	#Rotatable Bonds: 12
Polar Surface Area: 157.74	Molecular Species: NEUTRAL	HBA: 8	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.20	CX Basic pKa: ┄	CX LogP: 4.92	CX LogD: 4.91
Aromatic Rings: 2	Heavy Atoms: 54	QED Weighted: 0.25	Np Likeness Score: -0.06

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-hydroxyphenyl)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