ID: ALA4289260

Max Phase: Preclinical

Molecular Formula: C167H261N43O55

Molecular Weight: 3751.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C167H261N43O55/c1-22-80(11)127(157(255)188-102(48-52-117(171)218)145(243)207-132(87(18)214)162(260)187-99(46-35-37-57-169)144(242)203-130(83(14)25-4)160(258)210-134(89(20)216)163(261)199-114(166(264)265)69-126(232)233)204-152(250)107(61-79(9)10)191-148(246)110(64-93-70-177-97-44-33-32-43-95(93)97)193-143(241)104(51-55-123(226)227)189-158(256)128(81(12)23-2)205-153(251)108(62-91-39-28-26-29-40-91)192-151(249)112(67-124(228)229)195-141(239)100(47-38-58-176-167(173)174)184-137(235)85(16)181-136(234)84(15)182-140(238)98(45-34-36-56-168)185-149(247)111(66-118(172)219)194-142(240)103(50-54-122(224)225)186-146(244)106(60-78(7)8)197-159(257)129(82(13)24-3)206-165(263)135(90(21)217)209-156(254)116(75-212)200-147(245)105(59-77(5)6)190-150(248)113(68-125(230)231)196-155(253)115(74-211)201-164(262)133(88(19)215)208-154(252)109(63-92-41-30-27-31-42-92)198-161(259)131(86(17)213)202-120(221)73-179-139(237)101(49-53-121(222)223)183-119(220)72-178-138(236)96(170)65-94-71-175-76-180-94/h26-33,39-44,70-71,76-90,96,98-116,127-135,177,211-217H,22-25,34-38,45-69,72-75,168-170H2,1-21H3,(H2,171,218)(H2,172,219)(H,175,180)(H,178,236)(H,179,237)(H,181,234)(H,182,238)(H,183,220)(H,184,235)(H,185,247)(H,186,244)(H,187,260)(H,188,255)(H,189,256)(H,190,248)(H,191,246)(H,192,249)(H,193,241)(H,194,240)(H,195,239)(H,196,253)(H,197,257)(H,198,259)(H,199,261)(H,200,245)(H,201,262)(H,202,221)(H,203,242)(H,204,250)(H,205,251)(H,206,263)(H,207,243)(H,208,252)(H,209,254)(H,210,258)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,264,265)(H4,173,174,176)/t80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1

Standard InChI Key:  CQZGHJAKTKJIRM-MHODCUKISA-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: 3751.17

Molecular Weight (Monoisotopic): 3748.8948

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.  (2016)  Glucagon-like-peptide-2 (glp-2) analogues, 

Source

Source(1):

• Patent Bioactivity Data