ID: ALA4456679

Max Phase: Preclinical

Molecular Formula: C178H291N45O58

Molecular Weight: 3989.54

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)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](CC(C)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)N[C@@H](CCC(N)=O)C(=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/C178H291N45O58/c1-88(2)70-116(211-170(274)141(94(13)14)217-164(268)121(75-93(11)12)212-173(277)145(99(19)231)222-167(271)127(86-227)216-159(263)117(71-89(3)4)197-135(241)81-191-150(254)124(83-224)214-148(252)95(15)194-133(239)63-56-114(176(280)281)196-132(238)43-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-44-137(243)244)149(253)190-80-134(240)195-106(40-37-67-188-177(183)184)151(255)207-120(74-92(9)10)162(266)215-126(85-226)166(270)202-108(53-60-129(179)235)152(256)199-111(57-64-138(245)246)153(257)209-119(73-91(7)8)161(265)210-122(78-103-79-187-87-193-103)163(267)201-112(58-65-139(247)248)154(258)208-118(72-90(5)6)160(264)200-109(54-61-130(180)236)156(260)221-146(100(20)232)174(278)213-123(77-102-47-51-105(234)52-48-102)175(279)223-69-39-42-128(223)168(272)204-107(41-38-68-189-178(185)186)155(259)219-143(97(17)229)171(275)205-113(59-66-140(249)250)158(262)218-142(96(16)228)169(273)192-82-136(242)198-125(84-225)165(269)203-110(55-62-131(181)237)157(261)220-144(98(18)230)172(276)206-115(147(182)251)76-101-45-49-104(233)50-46-101/h45-52,79,87-100,106-128,141-146,224-234H,21-44,53-78,80-86H2,1-20H3,(H2,179,235)(H2,180,236)(H2,181,237)(H2,182,251)(H,187,193)(H,190,253)(H,191,254)(H,192,273)(H,194,239)(H,195,240)(H,196,238)(H,197,241)(H,198,242)(H,199,256)(H,200,264)(H,201,267)(H,202,270)(H,203,269)(H,204,272)(H,205,275)(H,206,276)(H,207,255)(H,208,258)(H,209,257)(H,210,265)(H,211,274)(H,212,277)(H,213,278)(H,214,252)(H,215,266)(H,216,263)(H,217,268)(H,218,262)(H,219,259)(H,220,261)(H,221,260)(H,222,271)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,280,281)(H4,183,184,188)(H4,185,186,189)/t95-,96+,97+,98+,99+,100+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,141-,142-,143-,144-,145-,146-/m0/s1

Standard InChI Key:  BCZBXBPPQPLALA-ZXXUFNDKSA-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: 3989.54

Molecular Weight (Monoisotopic): 3987.1205

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