Ala-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: ALA2370337

Chembl Id: CHEMBL2370337

PubChem CID: 73348488

Max Phase: Preclinical

Molecular Formula: C189H306N58O51S2

Molecular Weight: 4271.02

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)N)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/C189H306N58O51S2/c1-25-100(20)152(247-167(278)119(52-57-146(260)261)222-182(293)137(87-249)242-186(297)149(97(14)15)243-154(265)101(21)193)187(298)226-116(49-54-139(195)251)162(273)229-124(69-93(6)7)170(281)223-121(59-66-300-24)165(276)235-130(75-106-83-205-89-212-106)174(285)237-132(77-140(196)252)176(287)227-122(67-91(2)3)155(266)210-85-143(255)215-110(43-31-34-60-190)156(267)234-129(74-105-82-204-88-211-105)173(284)231-126(71-95(10)11)171(282)236-134(79-142(198)254)178(289)241-136(86-248)181(292)224-120(58-65-299-23)164(275)220-117(50-55-144(256)257)160(271)218-114(47-38-64-208-189(202)203)166(277)244-150(98(16)17)184(295)225-118(51-56-145(258)259)163(274)233-128(73-104-81-209-109-42-30-29-41-108(104)109)172(283)230-125(70-94(8)9)168(279)219-113(46-37-63-207-188(200)201)158(269)216-111(44-32-35-61-191)157(268)217-112(45-33-36-62-192)159(270)228-123(68-92(4)5)169(280)221-115(48-53-138(194)250)161(272)239-135(80-147(262)263)180(291)246-151(99(18)19)185(296)240-131(76-107-84-206-90-213-107)175(286)238-133(78-141(197)253)177(288)232-127(72-103-39-27-26-28-40-103)179(290)245-148(96(12)13)183(294)214-102(22)153(199)264/h26-30,39-42,81-84,88-102,110-137,148-152,209,248-249H,25,31-38,43-80,85-87,190-193H2,1-24H3,(H2,194,250)(H2,195,251)(H2,196,252)(H2,197,253)(H2,198,254)(H2,199,264)(H,204,211)(H,205,212)(H,206,213)(H,210,266)(H,214,294)(H,215,255)(H,216,269)(H,217,268)(H,218,271)(H,219,279)(H,220,275)(H,221,280)(H,222,293)(H,223,281)(H,224,292)(H,225,295)(H,226,298)(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,242,297)(H,243,265)(H,244,277)(H,245,290)(H,246,291)(H,247,278)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,200,201,207)(H4,202,203,208)/t100-,101-,102-,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:  PAQMAJCMFRJVSK-IWRNBGLHSA-N

Alternative Forms

1. Parent:

   

   ALA2370337

   H-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: 4271.02

Molecular Weight (Monoisotopic): 4268.2575

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]

2. 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