ID: ALA4543043

Max Phase: Preclinical

Molecular Formula: C180H295N45O58

Molecular Weight: 4017.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)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)NCC(=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/C180H295N45O58/c1-90(2)69-117(213-173(277)144(97(15)16)221-167(271)123(75-96(13)14)214-175(279)148(101(20)233)224-169(273)129(88-229)218-161(265)118(70-91(3)4)200-136(242)81-192-153(257)127(86-227)216-164(268)121(73-94(9)10)209-155(259)110(57-63-141(248)249)197-134(240)62-56-115(178(282)283)199-133(239)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-140(246)247)151(255)191-80-135(241)198-108(41-38-66-189-179(184)185)154(258)208-122(74-95(11)12)165(269)217-128(87-228)168(272)205-111(54-60-131(181)237)156(260)202-113(58-64-142(250)251)157(261)211-120(72-93(7)8)163(267)212-124(78-105-79-188-89-196-105)166(270)204-114(59-65-143(252)253)158(262)210-119(71-92(5)6)162(266)203-112(55-61-132(182)238)160(264)223-149(102(21)234)176(280)215-125(77-104-48-52-107(236)53-49-104)177(281)225-68-40-43-130(225)170(274)206-109(42-39-67-190-180(186)187)159(263)222-146(99(18)231)172(276)195-84-139(245)219-145(98(17)230)171(275)194-82-137(243)201-126(85-226)152(256)193-83-138(244)220-147(100(19)232)174(278)207-116(150(183)254)76-103-46-50-106(235)51-47-103/h46-53,79,89-102,108-130,144-149,226-236H,22-45,54-78,80-88H2,1-21H3,(H2,181,237)(H2,182,238)(H2,183,254)(H,188,196)(H,191,255)(H,192,257)(H,193,256)(H,194,275)(H,195,276)(H,197,240)(H,198,241)(H,199,239)(H,200,242)(H,201,243)(H,202,260)(H,203,266)(H,204,270)(H,205,272)(H,206,274)(H,207,278)(H,208,258)(H,209,259)(H,210,262)(H,211,261)(H,212,267)(H,213,277)(H,214,279)(H,215,280)(H,216,268)(H,217,269)(H,218,265)(H,219,245)(H,220,244)(H,221,271)(H,222,263)(H,223,264)(H,224,273)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,282,283)(H4,184,185,189)(H4,186,187,190)/t98-,99-,100-,101-,102-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,144+,145+,146+,147+,148+,149+/m1/s1

Standard InChI Key:  VKTMECKXWYUCGB-DBXLNACHSA-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: 4017.60

Molecular Weight (Monoisotopic): 4015.1518

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