3-((11R,14R,17R,20R,23R,26R,34R)-38-amino-26-carbamoyl-11,14,17,20,23-pentakis(3-guanidinopropyl)-31-imino-1-(isoquinoline-5-sulfonamido)-9,12,15,18,21,24,33-heptaoxo-3,10,13,16,19,22,25,30,32-nonaazaoctatriacontan-34-ylcarbamoyl)-4-(3,6-bis(dimethylamino)-3H-xanthen-9-yl)benzoic acid

ID: ALA2023845

Max Phase: Preclinical

Molecular Formula: C84H130N32O14S

Molecular Weight: 1844.24

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: CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccc(C(=O)O)cc1C(=O)N[C@H](CCCCN)C(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O

Standard InChI: InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1

Standard InChI Key: UIWMVSPVUCYEJT-BCUHWZKVSA-N

Molfile:

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M  END

Associated Targets(Human)

AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

Discover Target: AKT3

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

RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)

Discover Target: RPS6KA5

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

RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)

Discover Target: RPS6KB1

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

PRKG1 Tchem cGMP-dependent protein kinase 1 beta (2814 Activities)

Discover Target: PRKG1

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

SGK1 Tchem Serine/threonine-protein kinase Sgk1 (2343 Activities)

Discover Target: SGK1

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: 1844.24	Molecular Weight (Monoisotopic): 1843.0165	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. Lavogina D, Kalind K, Bredihhina J, Hurt M, Vaasa A, Kasari M, Enkvist E, Raidaru G, Uri A.. (2012) Conjugates of 5-isoquinolinesulfonylamides and oligo-D-arginine possess high affinity and selectivity towards Rho kinase (ROCK)., 22 (10): [PMID:22521647] [10.1016/j.bmcl.2012.03.101]

3-((11R,14R,17R,20R,23R,26R,34R)-38-amino-26-carbamoyl-11,14,17,20,23-pentakis(3-guanidinopropyl)-31-imino-1-(isoquinoline-5-sulfonamido)-9,12,15,18,21,24,33-heptaoxo-3,10,13,16,19,22,25,30,32-nonaazaoctatriacontan-34-ylcarbamoyl)-4-(3,6-bis(dimethylamino)-3H-xanthen-9-yl)benzoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source