hPTH(1-36) analogue

ID: ALA427924

Chembl Id: CHEMBL427924

PubChem CID: 44270461

Max Phase: Preclinical

Molecular Formula: C188H302N58O52S2

Molecular Weight: 4270.97

Molecule Type: Small molecule

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)CN(C(C)=O)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/C188H302N58O52S2/c1-24-99(18)152(245-166(278)119(51-56-147(261)262)222-180(292)136(86-247)215-144(256)85-246(102(21)249)186(298)100(19)192)185(297)226-116(48-53-139(194)251)161(273)229-124(68-93(6)7)169(281)223-121(58-65-300-23)164(276)235-130(74-106-82-204-89-211-106)173(285)237-132(76-140(195)252)175(287)227-122(66-91(2)3)154(266)209-84-143(255)214-110(42-30-33-59-189)155(267)234-129(73-105-81-203-88-210-105)172(284)231-126(70-95(10)11)170(282)236-134(78-142(197)254)177(289)241-137(87-248)181(293)224-120(57-64-299-22)163(275)220-117(49-54-145(257)258)159(271)218-114(46-37-63-207-188(201)202)165(277)242-150(97(14)15)183(295)225-118(50-55-146(259)260)162(274)233-128(72-104-80-208-109-41-29-28-40-108(104)109)171(283)230-125(69-94(8)9)167(279)219-113(45-36-62-206-187(199)200)157(269)216-111(43-31-34-60-190)156(268)217-112(44-32-35-61-191)158(270)228-123(67-92(4)5)168(280)221-115(47-52-138(193)250)160(272)239-135(79-148(263)264)179(291)244-151(98(16)17)184(296)240-131(75-107-83-205-90-212-107)174(286)238-133(77-141(196)253)176(288)232-127(71-103-38-26-25-27-39-103)178(290)243-149(96(12)13)182(294)213-101(20)153(198)265/h25-29,38-41,80-83,88-101,110-137,149-152,208,247-248H,24,30-37,42-79,84-87,189-192H2,1-23H3,(H2,193,250)(H2,194,251)(H2,195,252)(H2,196,253)(H2,197,254)(H2,198,265)(H,203,210)(H,204,211)(H,205,212)(H,209,266)(H,213,294)(H,214,255)(H,215,256)(H,216,269)(H,217,268)(H,218,271)(H,219,279)(H,220,275)(H,221,280)(H,222,292)(H,223,281)(H,224,293)(H,225,295)(H,226,297)(H,227,287)(H,228,270)(H,229,273)(H,230,283)(H,231,284)(H,232,288)(H,233,274)(H,234,267)(H,235,276)(H,236,282)(H,237,285)(H,238,286)(H,239,272)(H,240,296)(H,241,289)(H,242,277)(H,243,290)(H,244,291)(H,245,278)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,199,200,206)(H4,201,202,207)/t99-,100-,101-,110-,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-,149-,150-,151-,152-/m0/s1

Standard InChI Key:  LAFWBUZWHTWBAL-ZGYTUFFNSA-N

Alternative Forms

1. Parent:

   

   ALA427924

   H-Ala-N(Ac)Gly-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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4270.97

Molecular Weight (Monoisotopic): 4268.2212

AlogP: ┄

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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