(3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-b]furan-3-N-(Nalpha-t-butoxycarbonyl-N-Delta,N-Omega-di-carbobenzyloxy-L-arginine)

ID: ALA3929439

PubChem CID: 134138934

Max Phase: Preclinical

Molecular Formula: C48H64N6O11

Molecular Weight: 901.07

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)NC(=O)C(C)(C)N(C(=O)C(CCCN/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1

Standard InChI: InChI=1S/C48H64N6O11/c1-46(2,3)53-41(56)48(7,8)54(36-30-61-39-37(31-62-38(36)39)60-27-32-19-12-9-13-20-32)40(55)35(50-45(59)65-47(4,5)6)25-18-26-49-42(51-43(57)63-28-33-21-14-10-15-22-33)52-44(58)64-29-34-23-16-11-17-24-34/h9-17,19-24,35-39H,18,25-31H2,1-8H3,(H,50,59)(H,53,56)(H2,49,51,52,57,58)/t35?,36-,37+,38+,39+/m0/s1

Standard InChI Key: XHXVIXPLCLJXJX-XTUPFOHNSA-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: 901.07	Molecular Weight (Monoisotopic): 900.4633	AlogP: 6.14	#Rotatable Bonds: 16
Polar Surface Area: 204.45	Molecular Species: NEUTRAL	HBA: 11	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.87	CX Basic pKa: 3.90	CX LogP: 6.23	CX LogD: 6.23
Aromatic Rings: 3	Heavy Atoms: 65	QED Weighted: 0.06	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]

(3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-b]furan-3-N-(Nalpha-t-butoxycarbonyl-N-Delta,N-Omega-di-carbobenzyloxy-L-arginine)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source