N,N'-(1,1'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)bis(azanediyl)bis(2-methyl-1-oxopropane-2,1-diyl))bis(N-benzylbenzamide)

ID: ALA3902017

PubChem CID: 134135775

Max Phase: Preclinical

Molecular Formula: C42H46N4O6

Molecular Weight: 702.85

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)(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(C)(C)C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)C(=O)N(Cc1ccccc1)C(=O)c1ccccc1

Standard InChI: InChI=1S/C42H46N4O6/c1-41(2,39(49)45(25-29-17-9-5-10-18-29)37(47)31-21-13-7-14-22-31)43-33-27-51-36-34(28-52-35(33)36)44-42(3,4)40(50)46(26-30-19-11-6-12-20-30)38(48)32-23-15-8-16-24-32/h5-24,33-36,43-44H,25-28H2,1-4H3/t33-,34-,35+,36+/m0/s1

Standard InChI Key: QDYQUDWQGVEVAT-CLLHQPRTSA-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: 702.85	Molecular Weight (Monoisotopic): 702.3417	AlogP: 5.00	#Rotatable Bonds: 12
Polar Surface Area: 117.28	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 8.20	CX LogP: 6.17	CX LogD: 4.94
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.21	Np Likeness Score: -0.28

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'-(1,1'-((3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diyl)bis(azanediyl)bis(2-methyl-1-oxopropane-2,1-diyl))bis(N-benzylbenzamide)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source