ID: ALA4583510

Max Phase: Preclinical

Molecular Formula: C173H281N45O58

Molecular Weight: 3919.41

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)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@@H](C)O

Standard InChI:  InChI=1S/C173H281N45O58/c1-85(2)68-113(204-145(249)92(13)190-143(247)91(12)191-166(270)138(94(15)224)217-163(267)123(83-222)212-156(260)114(69-86(3)4)194-131(236)78-186-147(251)120(80-219)210-144(248)90(11)189-129(234)61-54-111(171(275)276)193-128(233)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-133(238)239)146(250)185-77-130(235)192-103(38-35-65-183-172(178)179)148(252)205-117(72-89(9)10)159(263)211-122(82-221)162(266)199-105(51-58-125(174)230)149(253)196-108(55-62-134(240)241)150(254)207-116(71-88(7)8)158(262)208-118(75-100-76-182-84-188-100)160(264)198-109(56-63-135(242)243)151(255)206-115(70-87(5)6)157(261)197-106(52-59-126(175)231)153(257)216-141(97(18)227)169(273)209-119(74-99-45-49-102(229)50-46-99)170(274)218-67-37-40-124(218)164(268)201-104(39-36-66-184-173(180)181)152(256)214-139(95(16)225)167(271)202-110(57-64-136(244)245)155(259)213-137(93(14)223)165(269)187-79-132(237)195-121(81-220)161(265)200-107(53-60-127(176)232)154(258)215-140(96(17)226)168(272)203-112(142(177)246)73-98-43-47-101(228)48-44-98/h43-50,76,84-97,103-124,137-141,219-229H,19-42,51-75,77-83H2,1-18H3,(H2,174,230)(H2,175,231)(H2,176,232)(H2,177,246)(H,182,188)(H,185,250)(H,186,251)(H,187,269)(H,189,234)(H,190,247)(H,191,270)(H,192,235)(H,193,233)(H,194,236)(H,195,237)(H,196,253)(H,197,261)(H,198,264)(H,199,266)(H,200,265)(H,201,268)(H,202,271)(H,203,272)(H,204,249)(H,205,252)(H,206,255)(H,207,254)(H,208,262)(H,209,273)(H,210,248)(H,211,263)(H,212,260)(H,213,259)(H,214,256)(H,215,258)(H,216,257)(H,217,267)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,275,276)(H4,178,179,183)(H4,180,181,184)/t90-,91-,92-,93+,94+,95+,96+,97+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,137-,138-,139-,140-,141-/m0/s1

Standard InChI Key:  SGEMOMRHUXTMFM-YIIYVHIOSA-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: 3919.41

Molecular Weight (Monoisotopic): 3917.0422

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