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,Aib20] h/r CRF12-41)

ID: ALA2370280

PubChem CID: 73354545

Max Phase: Preclinical

Molecular Formula: C170H288N52O46

Molecular Weight: 3796.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](C)CNC(=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)N[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/C170H288N52O46/c1-27-31-43-101(196-136(237)91(21)75-189-142(243)113(65-82(5)6)216-165(266)131(88(17)18)219-153(254)111(53-59-129(232)233)206-148(249)106(48-40-64-188-170(182)183)202-157(258)116(68-85(11)12)212-158(259)117(69-86(13)14)213-160(261)121(73-99-77-185-81-191-99)214-159(260)119(71-97-41-34-33-35-42-97)217-167(268)134(96(26)225)222-163(264)118(70-87(15)16)209-141(242)100(172)78-223)143(244)192-92(22)137(238)197-104(46-38-62-186-168(178)179)144(245)193-93(23)138(239)199-110(52-58-128(230)231)151(252)205-109(51-57-126(175)228)152(253)210-114(66-83(7)8)155(256)195-94(24)139(240)198-108(50-56-125(174)227)150(251)204-107(49-55-124(173)226)145(246)194-95(25)140(241)208-120(72-98-76-184-80-190-98)161(262)218-123(79-224)164(265)215-122(74-127(176)229)162(263)203-105(47-39-63-187-169(180)181)147(248)200-103(45-36-37-61-171)149(250)211-115(67-84(9)10)156(257)201-102(44-32-28-2)146(247)207-112(54-60-130(234)235)154(255)221-133(90(20)30-4)166(267)220-132(135(177)236)89(19)29-3/h33-35,41-42,76-77,80-96,100-123,131-134,223-225H,27-32,36-40,43-75,78-79,171-172H2,1-26H3,(H2,173,226)(H2,174,227)(H2,175,228)(H2,176,229)(H2,177,236)(H,184,190)(H,185,191)(H,189,243)(H,192,244)(H,193,245)(H,194,246)(H,195,256)(H,196,237)(H,197,238)(H,198,240)(H,199,239)(H,200,248)(H,201,257)(H,202,258)(H,203,263)(H,204,251)(H,205,252)(H,206,249)(H,207,247)(H,208,241)(H,209,242)(H,210,253)(H,211,250)(H,212,259)(H,213,261)(H,214,260)(H,215,265)(H,216,266)(H,217,268)(H,218,262)(H,219,254)(H,220,267)(H,221,255)(H,222,264)(H,230,231)(H,232,233)(H,234,235)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t89-,90-,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-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  SSNCEDRRVGDHJH-SMQVQNFWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2370280

   H-Ser-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-bAib(R)-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Gln-Ala-His-Ser-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2

Molecule Features

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: 3796.49

Molecular Weight (Monoisotopic): 3794.1795

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. 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):

• Scientific Literature