N-Ac-Asp-D-Ala-Arg{N-omega-(N-methylcarbanoyl)}-N-methyl-Phe-Asp(OAllyl)-OH

ID: ALA454279

PubChem CID: 44572669

Max Phase: Preclinical

Molecular Formula: C34H49N9O12

Molecular Weight: 775.82

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O

Standard InChI: InChI=1S/C34H49N9O12/c1-6-15-55-27(47)18-24(32(52)53)41-30(50)25(16-21-11-8-7-9-12-21)43(5)31(51)22(13-10-14-37-33(35)42-34(54)36-4)40-28(48)19(2)38-29(49)23(17-26(45)46)39-20(3)44/h6-9,11-12,19,22-25H,1,10,13-18H2,2-5H3,(H,38,49)(H,39,44)(H,40,48)(H,41,50)(H,45,46)(H,52,53)(H4,35,36,37,42,54)/t19-,22+,23+,24+,25+/m1/s1

Standard InChI Key: DEFUEKKIKFDTMP-DKEXWMQESA-N

Molfile:

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M  END

Associated Targets(non-human)

chiA Chitinase A (10 Activities)

Discover Target: chiA

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

chiB Chitinase B (90 Activities)

Discover Target: chiB

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

chiC1 Chitinase C1 (10 Activities)

Discover Target: chiC1

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 775.82	Molecular Weight (Monoisotopic): 775.3501	AlogP: -2.05	#Rotatable Bonds: 22
Polar Surface Area: 314.62	Molecular Species: ZWITTERION	HBA: 11	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.59	CX Basic pKa: 9.43	CX LogP: -4.53	CX LogD: -7.37
Aromatic Rings: 1	Heavy Atoms: 55	QED Weighted: 0.02	Np Likeness Score: 0.15

References

1. Sunazuka T, Sugawara A, Iguchi K, Hirose T, Nagai K, Noguchi Y, Saito Y, Yamamoto T, Ui H, Gouda H, Shiomi K, Watanabe T, Omura S.. (2009) Argifin; efficient solid phase total synthesis and evaluation of analogues of acyclic peptide., 17 (7): [PMID:19297173] [10.1016/j.bmc.2009.02.047]

N-Ac-Asp-D-Ala-Arg{N-omega-(N-methylcarbanoyl)}-N-methyl-Phe-Asp(OAllyl)-OH

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source