Ser-Val-SerLGlu-Ile-Gln-Leu-Met-His-Asn10-Leu-Gly-Ly s-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp30-Val-His-Asn-Pbe-VaI-Ala-NH2

ID: ALA2370336

Chembl Id: CHEMBL2370336

PubChem CID: 73345458

Max Phase: Preclinical

Molecular Formula: C189H306N58O52S2

Molecular Weight: 4287.01

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](N)CO)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/C189H306N58O52S2/c1-24-100(20)152(247-167(279)119(51-56-146(261)262)222-182(294)137(87-250)242-186(298)149(97(14)15)243-154(266)108(193)85-248)187(299)226-116(48-53-139(195)252)162(274)229-124(68-93(6)7)170(282)223-121(58-65-301-23)165(277)235-130(74-105-82-205-89-212-105)174(286)237-132(76-140(196)253)176(288)227-122(66-91(2)3)155(267)210-84-143(256)215-110(42-30-33-59-190)156(268)234-129(73-104-81-204-88-211-104)173(285)231-126(70-95(10)11)171(283)236-134(78-142(198)255)178(290)241-136(86-249)181(293)224-120(57-64-300-22)164(276)220-117(49-54-144(257)258)160(272)218-114(46-37-63-208-189(202)203)166(278)244-150(98(16)17)184(296)225-118(50-55-145(259)260)163(275)233-128(72-103-80-209-109-41-29-28-40-107(103)109)172(284)230-125(69-94(8)9)168(280)219-113(45-36-62-207-188(200)201)158(270)216-111(43-31-34-60-191)157(269)217-112(44-32-35-61-192)159(271)228-123(67-92(4)5)169(281)221-115(47-52-138(194)251)161(273)239-135(79-147(263)264)180(292)246-151(99(18)19)185(297)240-131(75-106-83-206-90-213-106)175(287)238-133(77-141(197)254)177(289)232-127(71-102-38-26-25-27-39-102)179(291)245-148(96(12)13)183(295)214-101(21)153(199)265/h25-29,38-41,80-83,88-101,108,110-137,148-152,209,248-250H,24,30-37,42-79,84-87,190-193H2,1-23H3,(H2,194,251)(H2,195,252)(H2,196,253)(H2,197,254)(H2,198,255)(H2,199,265)(H,204,211)(H,205,212)(H,206,213)(H,210,267)(H,214,295)(H,215,256)(H,216,270)(H,217,269)(H,218,272)(H,219,280)(H,220,276)(H,221,281)(H,222,294)(H,223,282)(H,224,293)(H,225,296)(H,226,299)(H,227,288)(H,228,271)(H,229,274)(H,230,284)(H,231,285)(H,232,289)(H,233,275)(H,234,268)(H,235,277)(H,236,283)(H,237,286)(H,238,287)(H,239,273)(H,240,297)(H,241,290)(H,242,298)(H,243,266)(H,244,278)(H,245,291)(H,246,292)(H,247,279)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,200,201,207)(H4,202,203,208)/t100-,101-,108-,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-,148-,149-,150-,151-,152-/m0/s1

Standard InChI Key:  KDAPBHZWURXKMS-BJOWZHFSSA-N

Alternative Forms

1. Parent:

   

   ALA2370336

   H-Ser-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: 4287.01

Molecular Weight (Monoisotopic): 4284.2525

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