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Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Met-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Gln-Ala-His-Ser-Asn-Arg-Lys-Leu-Met-Glu-Ile-Ile ([DPhe12, NLe21,38,Aib28] h/r CRF12-41)

main product photo

ID: ALA2370294

PubChem CID: 73350071

Max Phase: Preclinical

Molecular Formula: C172H290N52O48

Molecular Weight: 3854.53

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C172H290N52O48/c1-26-30-42-101(200-153(256)111(52-59-130(234)235)209-159(262)118(70-87(13)14)218-167(270)133(89(17)18)221-155(258)112(53-60-131(236)237)207-149(252)106(47-39-65-190-172(184)185)203-158(261)116(68-85(9)10)214-160(263)117(69-86(11)12)215-162(265)122(74-99-78-187-82-193-99)216-161(264)120(72-97-40-33-32-34-41-97)219-169(272)136(96(25)227)224-165(268)119(71-88(15)16)211-142(245)100(174)79-225)144(247)194-93(22)139(242)198-104(45-37-63-188-170(180)181)145(248)195-94(23)140(243)199-110(51-58-129(232)233)152(255)206-109(50-57-127(177)230)154(257)212-114(66-83(5)6)143(246)191-76-92(21)138(241)197-108(49-56-126(176)229)151(254)205-107(48-55-125(175)228)146(249)196-95(24)141(244)210-121(73-98-77-186-81-192-98)163(266)220-124(80-226)166(269)217-123(75-128(178)231)164(267)204-105(46-38-64-189-171(182)183)148(251)201-103(44-35-36-62-173)150(253)213-115(67-84(7)8)157(260)202-102(43-31-27-2)147(250)208-113(54-61-132(238)239)156(259)223-135(91(20)29-4)168(271)222-134(137(179)240)90(19)28-3/h32-34,40-41,77-78,81-96,100-124,133-136,225-227H,26-31,35-39,42-76,79-80,173-174H2,1-25H3,(H2,175,228)(H2,176,229)(H2,177,230)(H2,178,231)(H2,179,240)(H,186,192)(H,187,193)(H,191,246)(H,194,247)(H,195,248)(H,196,249)(H,197,241)(H,198,242)(H,199,243)(H,200,256)(H,201,251)(H,202,260)(H,203,261)(H,204,267)(H,205,254)(H,206,255)(H,207,252)(H,208,250)(H,209,262)(H,210,244)(H,211,245)(H,212,257)(H,213,253)(H,214,263)(H,215,265)(H,216,264)(H,217,269)(H,218,270)(H,219,272)(H,220,266)(H,221,258)(H,222,271)(H,223,259)(H,224,268)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t90-,91-,92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121-,122-,123-,124-,133-,134-,135-,136-/m0/s1

Standard InChI Key:  JCMZBZJIJRUDNM-MIMJVQNPSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Crhr2 Corticotropin releasing factor receptor (165 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3854.53Molecular Weight (Monoisotopic): 3852.1850AlogP: ┄#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. Hernandez JF, Kornreich W, Rivier C, Miranda A, Yamamoto G, Andrews J, Taché Y, Vale W, Rivier J..  (1993)  Synthesis and relative potencies of new constrained CRF antagonists.,  36  (20): [PMID:8411001] [10.1021/jm00072a004]

Source

Source(1):

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