ID: ALA4473873

Max Phase: Preclinical

Molecular Formula: C184H302N46O63

Molecular Weight: 4166.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C184H302N46O63/c1-95(2)75-122(219-176(282)148(100(11)12)225-156(262)102(14)203-177(283)151(105(17)237)229-173(279)132(91-234)223-167(273)123(76-96(3)4)206-139(247)85-198-159(265)130(89-232)221-155(261)101(13)202-143(251)93-293-74-72-291-70-67-194-142(250)92-292-73-71-290-69-66-193-136(244)60-54-120(182(288)289)205-137(245)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-144(252)253)157(263)197-84-138(246)204-113(39-36-64-195-183(188)189)160(266)215-126(79-99(9)10)170(276)222-131(90-233)172(278)211-115(52-58-134(185)242)161(267)208-117(55-61-145(254)255)162(268)217-125(78-98(7)8)169(275)218-127(82-110-83-192-94-201-110)171(277)210-118(56-62-146(256)257)163(269)216-124(77-97(5)6)168(274)209-116(53-59-135(186)243)165(271)228-153(107(19)239)180(286)220-128(81-109-46-50-112(241)51-47-109)181(287)230-68-38-41-133(230)174(280)212-114(40-37-65-196-184(190)191)164(270)227-152(106(18)238)179(285)213-119(57-63-147(258)259)166(272)226-149(103(15)235)175(281)200-86-140(248)207-129(88-231)158(264)199-87-141(249)224-150(104(16)236)178(284)214-121(154(187)260)80-108-44-48-111(240)49-45-108/h44-51,83,94-107,113-133,148-153,231-241H,20-43,52-82,84-93H2,1-19H3,(H2,185,242)(H2,186,243)(H2,187,260)(H,192,201)(H,193,244)(H,194,250)(H,197,263)(H,198,265)(H,199,264)(H,200,281)(H,202,251)(H,203,283)(H,204,246)(H,205,245)(H,206,247)(H,207,248)(H,208,267)(H,209,274)(H,210,277)(H,211,278)(H,212,280)(H,213,285)(H,214,284)(H,215,266)(H,216,269)(H,217,268)(H,218,275)(H,219,282)(H,220,286)(H,221,261)(H,222,276)(H,223,273)(H,224,249)(H,225,262)(H,226,272)(H,227,270)(H,228,271)(H,229,279)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,288,289)(H4,188,189,195)(H4,190,191,196)/t101-,102-,103+,104+,105+,106+,107+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,148-,149-,150-,151-,152-,153-/m0/s1

Standard InChI Key:  FVISARNFWVOCKF-WYWYUZAJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4166.70

Molecular Weight (Monoisotopic): 4164.1842

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.  (2017)  Amylin and calcitonin receptor agonist, 

Source

Source(1):

• Patent Bioactivity Data