7-(3-(6-(4-((3S,6S,9R,12S)-9-benzyl-12-(carboxymethyl)-3-(3-guanidinopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl)butylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-1,3-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA4455980

PubChem CID: 155524961

Max Phase: Preclinical

Molecular Formula: C48H67BF2N12O9

Molecular Weight: 1004.95

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC3=O)n1[B-]2(F)F

Standard InChI: InChI=1S/C48H67BF2N12O9/c1-30-26-31(2)62-39(30)28-34-18-17-33(63(34)49(62,50)51)19-20-41(65)55-22-9-4-7-16-40(64)54-23-10-8-14-36-45(70)59-35(15-11-24-57-48(52)53)44(69)56-25-21-42(66)58-38(29-43(67)68)47(72)61-37(46(71)60-36)27-32-12-5-3-6-13-32/h3,5-6,12-13,17-18,26,28,35-38H,4,7-11,14-16,19-25,27,29H2,1-2H3,(H,54,64)(H,55,65)(H,56,69)(H,58,66)(H,59,70)(H,60,71)(H,61,72)(H,67,68)(H4,52,53,57)/t35-,36-,37+,38-/m0/s1

Standard InChI Key: ILHPWCSLQSUZSR-DYLMPHRMSA-N

Molfile:

 
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M  CHG  2  52  -1  54   1
M  END

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: 1004.95	Molecular Weight (Monoisotopic): 1004.5215	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

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]

7-(3-(6-(4-((3S,6S,9R,12S)-9-benzyl-12-(carboxymethyl)-3-(3-guanidinopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl)butylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-1,3-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source