hPTH(1-36) analogue

ID: ALA440239

Chembl Id: CHEMBL440239

PubChem CID: 44270413

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

Alternative Forms

1. Parent:

   

   ALA440239

   Me-Ala-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