[(3R,9S,12S,18S,21S,27S)-29-Acetylamino-18-(3-guanidino-propyl)-9,21-diisobutyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octaaza-tricyclo[25.3.0.0(3,7)]triacont-12-yl]-acetic acid

ID: ALA4514449

PubChem CID: 155539211

Max Phase: Preclinical

Molecular Formula: C38H62N12O11

Molecular Weight: 862.99

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)NC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1

Standard InChI: InChI=1S/C38H62N12O11/c1-19(2)12-24-33(57)47-23(8-6-10-41-38(39)40)32(56)42-16-29(52)46-25(15-31(54)55)34(58)48-26(13-20(3)4)36(60)49-11-7-9-27(49)37(61)50-18-22(44-21(5)51)14-28(50)35(59)43-17-30(53)45-24/h19-20,22-28H,6-18H2,1-5H3,(H,42,56)(H,43,59)(H,44,51)(H,45,53)(H,46,52)(H,47,57)(H,48,58)(H,54,55)(H4,39,40,41)/t22?,23-,24-,25-,26-,27+,28-/m0/s1

Standard InChI Key: SGIGWAJIEAIDOA-ZTDJBDEGSA-N

Molfile:

 
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Associated Targets(Human)

ITGAV Tchem Integrin alpha-V/beta-8 (181 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 862.99	Molecular Weight (Monoisotopic): 862.4661	AlogP: -3.90	#Rotatable Bonds: 11
Polar Surface Area: 343.52	Molecular Species: ZWITTERION	HBA: 11	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.04	CX Basic pKa: 11.41	CX LogP: -7.01	CX LogD: -7.01
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.05	Np Likeness Score: 0.56

References

1. Reichart F, Maltsev OV, Kapp TG, Räder AFB, Weinmüller M, Marelli UK, Notni J, Wurzer A, Beck R, Wester HJ, Steiger K, Di Maro S, Di Leva FS, Marinelli L, Nieberler M, Reuning U, Schwaiger M, Kessler H.. (2019) Selective Targeting of Integrin αvβ8 by a Highly Active Cyclic Peptide., 62 (4): [PMID:30657681] [10.1021/acs.jmedchem.8b01588]

[(3R,9S,12S,18S,21S,27S)-29-Acetylamino-18-(3-guanidino-propyl)-9,21-diisobutyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octaaza-tricyclo[25.3.0.0(3,7)]triacont-12-yl]-acetic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source