hPTH(1-36) analogue

ID: ALA437658

Chembl Id: CHEMBL437658

PubChem CID: 44270417

Max Phase: Preclinical

Molecular Formula: C194H306FN57O50S2

Molecular Weight: 4320.06

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(\F)[C@H](C)N)Cc1ccccc1)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/C194H306FN57O50S2/c1-23-104(18)158(252-173(283)126(55-60-153(265)266)228-187(297)143(91-253)247-160(270)109(77-115(195)105(19)199)75-107-40-26-24-27-41-107)192(302)232-123(52-57-146(201)256)168(278)235-131(72-98(6)7)176(286)229-128(62-69-304-22)171(281)241-137(80-112-88-211-94-218-112)180(290)243-139(82-147(202)257)182(292)233-129(70-96(2)3)161(271)216-90-150(260)221-117(46-32-35-63-196)162(272)240-136(79-111-87-210-93-217-111)179(289)237-133(74-100(10)11)177(287)242-141(84-149(204)259)184(294)248-144(92-254)188(298)230-127(61-68-303-21)170(280)226-124(53-58-151(261)262)166(276)224-121(50-39-67-214-194(208)209)172(282)249-156(102(14)15)190(300)231-125(54-59-152(263)264)169(279)239-135(78-110-86-215-116-45-31-30-44-114(110)116)178(288)236-132(73-99(8)9)174(284)225-120(49-38-66-213-193(206)207)164(274)222-118(47-33-36-64-197)163(273)223-119(48-34-37-65-198)165(275)234-130(71-97(4)5)175(285)227-122(51-56-145(200)255)167(277)245-142(85-154(267)268)186(296)251-157(103(16)17)191(301)246-138(81-113-89-212-95-219-113)181(291)244-140(83-148(203)258)183(293)238-134(76-108-42-28-25-29-43-108)185(295)250-155(101(12)13)189(299)220-106(20)159(205)269/h24-31,40-45,77,86-89,93-106,109,117-144,155-158,215,253-254H,23,32-39,46-76,78-85,90-92,196-199H2,1-22H3,(H2,200,255)(H2,201,256)(H2,202,257)(H2,203,258)(H2,204,259)(H2,205,269)(H,210,217)(H,211,218)(H,212,219)(H,216,271)(H,220,299)(H,221,260)(H,222,274)(H,223,273)(H,224,276)(H,225,284)(H,226,280)(H,227,285)(H,228,297)(H,229,286)(H,230,298)(H,231,300)(H,232,302)(H,233,292)(H,234,275)(H,235,278)(H,236,288)(H,237,289)(H,238,293)(H,239,279)(H,240,272)(H,241,281)(H,242,287)(H,243,290)(H,244,291)(H,245,277)(H,246,301)(H,247,270)(H,248,294)(H,249,282)(H,250,295)(H,251,296)(H,252,283)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,206,207,213)(H4,208,209,214)/b115-77-/t104-,105-,106-,109+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,155-,156-,157-,158-/m0/s1

Standard InChI Key:  VLCAMSHGQBCVAI-KXAPRIQCSA-N

Alternative Forms

1. Parent:

   

   ALA437658

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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: 4320.06

Molecular Weight (Monoisotopic): 4317.2580

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