hPTH(1-36) analogue

ID: ALA428849

Chembl Id: CHEMBL428849

PubChem CID: 44270474

Max Phase: Preclinical

Molecular Formula: C191H308N58O52S2

Molecular Weight: 4313.05

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)[C@H](C(C)C)N(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/C191H308N58O52S2/c1-26-101(20)153(248-168(280)121(53-58-148(263)264)224-183(295)139(88-251)244-188(300)154(100(18)19)249(104(23)252)189(301)102(21)195)187(299)228-118(50-55-141(197)254)163(275)231-126(70-94(6)7)171(283)225-123(60-67-303-25)166(278)237-132(76-108-84-207-90-214-108)175(287)239-134(78-142(198)255)177(289)229-124(68-92(2)3)156(268)212-86-145(258)217-112(44-32-35-61-192)157(269)236-131(75-107-83-206-89-213-107)174(286)233-128(72-96(10)11)172(284)238-136(80-144(200)257)179(291)243-138(87-250)182(294)226-122(59-66-302-24)165(277)222-119(51-56-146(259)260)161(273)220-116(48-39-65-210-191(204)205)167(279)245-151(98(14)15)185(297)227-120(52-57-147(261)262)164(276)235-130(74-106-82-211-111-43-31-30-42-110(106)111)173(285)232-127(71-95(8)9)169(281)221-115(47-38-64-209-190(202)203)159(271)218-113(45-33-36-62-193)158(270)219-114(46-34-37-63-194)160(272)230-125(69-93(4)5)170(282)223-117(49-54-140(196)253)162(274)241-137(81-149(265)266)181(293)247-152(99(16)17)186(298)242-133(77-109-85-208-91-215-109)176(288)240-135(79-143(199)256)178(290)234-129(73-105-40-28-27-29-41-105)180(292)246-150(97(12)13)184(296)216-103(22)155(201)267/h27-31,40-43,82-85,89-103,112-139,150-154,211,250-251H,26,32-39,44-81,86-88,192-195H2,1-25H3,(H2,196,253)(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,257)(H2,201,267)(H,206,213)(H,207,214)(H,208,215)(H,212,268)(H,216,296)(H,217,258)(H,218,271)(H,219,270)(H,220,273)(H,221,281)(H,222,277)(H,223,282)(H,224,295)(H,225,283)(H,226,294)(H,227,297)(H,228,299)(H,229,289)(H,230,272)(H,231,275)(H,232,285)(H,233,286)(H,234,290)(H,235,276)(H,236,269)(H,237,278)(H,238,284)(H,239,287)(H,240,288)(H,241,274)(H,242,298)(H,243,291)(H,244,300)(H,245,279)(H,246,292)(H,247,293)(H,248,280)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,202,203,209)(H4,204,205,210)/t101-,102-,103-,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-,139-,150-,151-,152-,153-,154-/m0/s1

Standard InChI Key:  XNFWOOVHFKTEPP-WIFIOLJCSA-N

Alternative Forms

1. Parent:

   

   ALA428849

   H-Ala-N(Ac)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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4313.05

Molecular Weight (Monoisotopic): 4310.2681

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