ID: ALA4573370

Max Phase: Preclinical

Molecular Formula: C168H272N42O59

Molecular Weight: 3824.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)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)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](CO)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)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C168H272N42O59/c1-83(2)63-108(194-157(259)119(79-215)202-140(242)90(13)183-162(264)134(92(15)219)208-158(260)120(80-216)204-152(254)112(67-87(9)10)198-146(248)104(53-58-131(235)236)190-156(258)118(78-214)201-138(240)88(11)181-124(225)55-50-106(166(268)269)185-123(224)40-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-41-128(229)230)141(243)177-72-125(226)184-100(37-34-60-175-167(170)171)143(245)195-110(65-85(5)6)150(252)203-117(77-213)154(256)182-89(12)139(241)188-102(51-56-129(231)232)144(246)196-109(64-84(3)4)149(251)199-113(70-97-71-174-82-180-97)153(255)189-103(52-57-130(233)234)145(247)197-111(66-86(7)8)151(253)205-121(81-217)159(261)209-136(94(17)221)164(266)200-114(69-96-44-48-99(223)49-45-96)165(267)210-62-36-39-122(210)160(262)191-101(38-35-61-176-168(172)173)147(249)207-135(93(16)220)163(265)192-105(54-59-132(237)238)148(250)206-133(91(14)218)161(263)179-74-127(228)186-115(75-211)142(244)178-73-126(227)187-116(76-212)155(257)193-107(137(169)239)68-95-42-46-98(222)47-43-95/h42-49,71,82-94,100-122,133-136,211-223H,18-41,50-70,72-81H2,1-17H3,(H2,169,239)(H,174,180)(H,177,243)(H,178,244)(H,179,263)(H,181,225)(H,182,256)(H,183,264)(H,184,226)(H,185,224)(H,186,228)(H,187,227)(H,188,241)(H,189,255)(H,190,258)(H,191,262)(H,192,265)(H,193,257)(H,194,259)(H,195,245)(H,196,246)(H,197,247)(H,198,248)(H,199,251)(H,200,266)(H,201,240)(H,202,242)(H,203,252)(H,204,254)(H,205,253)(H,206,250)(H,207,249)(H,208,260)(H,209,261)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,268,269)(H4,170,171,175)(H4,172,173,176)/t88-,89-,90-,91+,92+,93+,94+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,133-,134-,135-,136-/m0/s1

Standard InChI Key:  RPQTZMUTFWXPIR-YGWUALCTSA-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: 3824.26

Molecular Weight (Monoisotopic): 3821.9575

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