ARC-1083

ID: ALA2023841

Max Phase: Preclinical

Molecular Formula: C105H168N37O16S2+

Molecular Weight: 2268.88

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: Arc-1083

Canonical SMILES: C=S(=O)(O)c1ccc2c(c1)C(C)(C)C1=[N+]2CCC2OC3CCN4C(=C3C=C12)C(C)(C)c1cc(CC(=O)NCCCC[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)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNCCNS(=O)(=O)c2cccc3cnccc23)C(N)=O)ccc14

Standard InChI: InChI=1S/C105H167N37O16S2/c1-104(2)69-58-63(36-38-79(69)141-56-41-81-67(87(104)141)61-68-82(158-81)42-57-142-80-39-37-65(159(5,154)155)60-70(80)105(3,4)88(68)142)59-86(145)123-44-15-12-25-71(89(106)146)135-92(149)74(28-19-48-127-99(111)112)137-94(151)76(30-21-50-129-101(115)116)139-96(153)78(32-23-52-131-103(119)120)140-95(152)77(31-22-51-130-102(117)118)138-93(150)75(29-20-49-128-100(113)114)136-91(148)73(27-18-47-126-98(109)110)134-85(144)35-11-9-14-45-124-90(147)72(26-17-46-125-97(107)108)133-84(143)34-10-7-6-8-13-43-121-54-55-132-160(156,157)83-33-16-24-64-62-122-53-40-66(64)83/h16,24,33,36-40,53,58,60-62,71-78,81-82,121,132H,5-15,17-23,25-32,34-35,41-52,54-57,59H2,1-4H3,(H40-,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,133,134,135,136,137,138,139,140,143,144,145,146,147,148,149,150,151,152,153,154,155)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,81?,82?/m1/s1

Standard InChI Key: LBELPXKBSWIZDQ-GRBGTUGSSA-O

Molfile:

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  3  2  2  0
112113  1  0
 58 59  1  0
112114  2  0
 31 32  1  0
111115  1  1
 59 60  1  0
115116  1  0
 17 18  1  0
116117  1  0
 60 61  1  0
117118  1  0
 31 33  2  0
118119  1  0
 60 62  2  0
119120  1  0
 10 11  1  0
119121  2  0
 54 63  1  0
113122  1  0
 30 34  1  6
122123  1  0
 63 64  1  0
123124  1  0
 18 19  1  0
124125  1  0
 63 65  1  1
125126  1  0
 34 35  1  0
126127  1  0
127 73  1  0
 65 66  1  0
127128  2  0
  8  7  1  0
 26129  1  0
 66 67  1  0
129130  1  0
 35 36  1  0
130131  1  0
 67 68  1  0
131132  2  0
 19 20  1  0
131133  1  0
 68 69  1  0
133134  1  0
 36 37  1  0
134135  2  0
 69 70  1  0
135136  1  0
136139  2  0
 11 12  1  0
138137  2  0
137134  1  0
138139  1  0
 69 71  2  0
 64 29  1  0
139141  1  0
140  8  1  0
  8138  1  0
140141  1  0
 37 38  1  0
 64 72  2  0
 19 21  2  0
 38 39  1  0
140144  2  0
141142  1  0
142143  1  0
143145  1  0
144145  1  0
 73 74  1  0
  9  8  1  0
 74 75  1  0
 38 40  2  0
144147  1  0
145146  1  0
146149  1  0
148147  2  0
148149  1  0
 74 76  1  1
 13 22  1  0
 76 77  1  0
 32 41  1  0
148152  1  0
149150  1  0
150151  1  0
151153  1  0
152153  2  0
 77 78  1  0
 12 13  1  0
153155  1  0
154  5  1  0
  5152  1  0
 78 79  1  0
 41 42  1  0
154155  2  0
 79 80  1  0
155156  1  0
 22 23  1  0
156157  2  0
 80 81  1  0
157158  1  0
 41 43  1  1
158159  2  0
159154  1  0
158  2  1  0
 80 82  2  0
  2160  1  0
M  CHG  1 153   1
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: 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: 2268.88	Molecular Weight (Monoisotopic): 2267.2906	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]

ARC-1083

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source