ID: ALA4476858

Max Phase: Preclinical

Molecular Formula: C173H282N44O57

Molecular Weight: 3890.41

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](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](C)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/C173H282N44O57/c1-85(2)68-113(206-165(267)136(90(11)12)211-144(246)93(15)190-166(268)138(95(17)223)216-162(264)123(83-221)210-155(257)114(69-86(3)4)193-130(234)78-185-147(249)120(80-218)208-143(245)91(13)188-128(232)61-55-111(171(273)274)192-127(231)43-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-44-132(236)237)146(248)184-77-129(233)191-104(40-37-65-182-172(177)178)148(250)202-117(72-89(9)10)158(260)209-122(82-220)161(263)198-106(53-59-125(174)229)149(251)195-108(56-62-133(238)239)150(252)204-116(71-88(7)8)157(259)205-118(75-101-76-181-84-187-101)159(261)197-109(57-63-134(240)241)151(253)203-115(70-87(5)6)156(258)196-107(54-60-126(175)230)153(255)215-141(98(20)226)169(271)207-119(74-100-47-51-103(228)52-48-100)170(272)217-67-39-42-124(217)163(265)199-105(41-38-66-183-173(179)180)152(254)214-140(97(19)225)167(269)200-110(58-64-135(242)243)154(256)213-137(94(16)222)164(266)186-79-131(235)194-121(81-219)160(262)189-92(14)145(247)212-139(96(18)224)168(270)201-112(142(176)244)73-99-45-49-102(227)50-46-99/h45-52,76,84-98,104-124,136-141,218-228H,21-44,53-75,77-83H2,1-20H3,(H2,174,229)(H2,175,230)(H2,176,244)(H,181,187)(H,184,248)(H,185,249)(H,186,266)(H,188,232)(H,189,262)(H,190,268)(H,191,233)(H,192,231)(H,193,234)(H,194,235)(H,195,251)(H,196,258)(H,197,261)(H,198,263)(H,199,265)(H,200,269)(H,201,270)(H,202,250)(H,203,253)(H,204,252)(H,205,259)(H,206,267)(H,207,271)(H,208,245)(H,209,260)(H,210,257)(H,211,246)(H,212,247)(H,213,256)(H,214,254)(H,215,255)(H,216,264)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,273,274)(H4,177,178,182)(H4,179,180,183)/t91-,92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-,139-,140-,141-/m0/s1

Standard InChI Key:  YTVPHUOIOAOYGF-NIIWIZIZSA-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: 3890.41

Molecular Weight (Monoisotopic): 3888.0520

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