hPTH(1-36) analogue

ID: ALA414363

Chembl Id: CHEMBL414363

PubChem CID: 44270475

Max Phase: Preclinical

Molecular Formula: C190H308N58O51S2

Molecular Weight: 4285.04

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C190H308N58O51S2/c1-26-101(20)152(247-167(278)120(53-58-147(261)262)223-182(293)138(88-250)243-187(298)153(100(18)19)248(23)188(299)102(21)194)186(297)227-117(50-55-140(196)252)162(273)230-125(70-94(6)7)170(281)224-122(60-67-301-25)165(276)236-131(76-107-84-206-90-213-107)174(285)238-133(78-141(197)253)176(287)228-123(68-92(2)3)155(266)211-86-144(256)216-111(44-32-35-61-191)156(267)235-130(75-106-83-205-89-212-106)173(284)232-127(72-96(10)11)171(282)237-135(80-143(199)255)178(289)242-137(87-249)181(292)225-121(59-66-300-24)164(275)221-118(51-56-145(257)258)160(271)219-115(48-39-65-209-190(203)204)166(277)244-150(98(14)15)184(295)226-119(52-57-146(259)260)163(274)234-129(74-105-82-210-110-43-31-30-42-109(105)110)172(283)231-126(71-95(8)9)168(279)220-114(47-38-64-208-189(201)202)158(269)217-112(45-33-36-62-192)157(268)218-113(46-34-37-63-193)159(270)229-124(69-93(4)5)169(280)222-116(49-54-139(195)251)161(272)240-136(81-148(263)264)180(291)246-151(99(16)17)185(296)241-132(77-108-85-207-91-214-108)175(286)239-134(79-142(198)254)177(288)233-128(73-104-40-28-27-29-41-104)179(290)245-149(97(12)13)183(294)215-103(22)154(200)265/h27-31,40-43,82-85,89-103,111-138,149-153,210,249-250H,26,32-39,44-81,86-88,191-194H2,1-25H3,(H2,195,251)(H2,196,252)(H2,197,253)(H2,198,254)(H2,199,255)(H2,200,265)(H,205,212)(H,206,213)(H,207,214)(H,211,266)(H,215,294)(H,216,256)(H,217,269)(H,218,268)(H,219,271)(H,220,279)(H,221,275)(H,222,280)(H,223,293)(H,224,281)(H,225,292)(H,226,295)(H,227,297)(H,228,287)(H,229,270)(H,230,273)(H,231,283)(H,232,284)(H,233,288)(H,234,274)(H,235,267)(H,236,276)(H,237,282)(H,238,285)(H,239,286)(H,240,272)(H,241,296)(H,242,289)(H,243,298)(H,244,277)(H,245,290)(H,246,291)(H,247,278)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,201,202,208)(H4,203,204,209)/t101-,102-,103-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,149-,150-,151-,152-,153-/m0/s1

Standard InChI Key:  MEIUSFFGEIJVFJ-QZXVSXKDSA-N

Alternative Forms

1. Parent:

   

   ALA414363

   H-Ala-N(Me)Val-Ser-Glu-Ile-Gln-Leu-Met-His-Asn-Leu-Gly-Lys-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp-Val-His-Asn-Phe-Val-Ala-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4285.04

Molecular Weight (Monoisotopic): 4282.2732

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. Waelchli R, Gamse R, Bauer W, Lier E, Feyen JH.  (1996)  Dipeptide mimetics can substitute for the receptor activation domain resulting in highly potent analogues of hPTH(136),  6  (10): [10.1016/0960-894X(96)00188-6]

Source

Source(1):

• Scientific Literature