ID: ALA4454002

Max Phase: Preclinical

Molecular Formula: C169H286N42O56

Molecular Weight: 3802.38

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C169H286N42O56/c1-27-88(16)130(160(259)199-114(73-86(12)13)165(264)211-67-45-49-117(211)156(255)191-101(47-43-65-177-169(173)174)147(246)206-135(96(24)217)163(262)192-106(57-63-128(235)236)149(248)205-132(93(21)214)158(257)180-77-121(223)201-131(92(20)213)157(256)179-78-122(224)202-137(98(26)219)166(265)210-66-44-48-116(210)138(170)237)204-148(247)105(56-62-127(233)234)189-150(249)109(69-82(4)5)193-145(244)103(54-60-125(229)230)188-152(251)113(74-99-75-175-80-181-99)197-151(250)110(70-83(6)7)194-144(243)102(53-59-124(227)228)187-140(239)90(18)183-161(260)133(94(22)215)207-153(252)111(71-84(8)9)195-143(242)100(46-42-64-176-168(171)172)185-120(222)76-178-142(241)108(68-81(2)3)198-159(258)129(87(14)15)203-141(240)91(19)184-162(261)134(95(23)216)209-164(263)136(97(25)218)208-154(253)112(72-85(10)11)196-146(245)104(55-61-126(231)232)190-155(254)115(79-212)200-139(238)89(17)182-119(221)58-52-107(167(266)267)186-118(220)50-40-38-36-34-32-30-28-29-31-33-35-37-39-41-51-123(225)226/h75,80-98,100-117,129-137,212-219H,27-74,76-79H2,1-26H3,(H2,170,237)(H,175,181)(H,178,241)(H,179,256)(H,180,257)(H,182,221)(H,183,260)(H,184,261)(H,185,222)(H,186,220)(H,187,239)(H,188,251)(H,189,249)(H,190,254)(H,191,255)(H,192,262)(H,193,244)(H,194,243)(H,195,242)(H,196,245)(H,197,250)(H,198,258)(H,199,259)(H,200,238)(H,201,223)(H,202,224)(H,203,240)(H,204,247)(H,205,248)(H,206,246)(H,207,252)(H,208,253)(H,209,263)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,266,267)(H4,171,172,176)(H4,173,174,177)/t88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,129-,130-,131-,132-,133-,134-,135-,136-,137-/m0/s1

Standard InChI Key:  RYNBAFPPOYNLTL-SXEYMYQWSA-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: 3802.38

Molecular Weight (Monoisotopic): 3800.0823

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