ID: ALA5220965

Max Phase: Preclinical

Molecular Formula: C160H240N38O52

Molecular Weight: 3527.89

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C160H240N38O52/c1-18-80(9)127(154(245)180-98(36-26-29-61-162)136(227)169-74-116(205)174-97(132(166)223)35-25-28-60-161)194-149(240)108(64-78(5)6)184-147(238)112(68-90-72-168-96-34-24-23-33-94(90)96)187-144(235)105(51-58-123(217)218)181-155(246)128(81(10)19-2)195-150(241)110(65-87-31-21-20-22-32-87)186-142(233)104(50-57-122(215)216)177-139(230)99(37-27-30-62-163)175-134(225)83(12)172-133(224)82(11)173-138(229)101(47-54-119(209)210)176-140(231)102(48-55-120(211)212)178-141(232)103(49-56-121(213)214)179-145(236)107(63-77(3)4)183-146(237)109(66-88-38-42-92(202)43-39-88)185-143(234)106(52-59-124(219)220)182-157(248)131(86(15)201)197-153(244)126(79(7)8)193-152(243)114(71-125(221)222)188-148(239)113(70-115(165)204)190-158(249)130(85(14)200)196-151(242)111(67-89-40-44-93(203)45-41-89)189-156(247)129(84(13)199)192-117(206)75-170-137(228)100(46-53-118(207)208)191-159(250)160(16,17)198-135(226)95(164)69-91-73-167-76-171-91/h20-24,31-34,38-45,72-73,76-86,95,97-114,126-131,168,199-203H,18-19,25-30,35-37,46-71,74-75,161-164H2,1-17H3,(H2,165,204)(H2,166,223)(H,167,171)(H,169,227)(H,170,228)(H,172,224)(H,173,229)(H,174,205)(H,175,225)(H,176,231)(H,177,230)(H,178,232)(H,179,236)(H,180,245)(H,181,246)(H,182,248)(H,183,237)(H,184,238)(H,185,234)(H,186,233)(H,187,235)(H,188,239)(H,189,247)(H,190,249)(H,191,250)(H,192,206)(H,193,243)(H,194,240)(H,195,241)(H,196,242)(H,197,244)(H,198,226)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/t80-,81-,82-,83-,84+,85+,86+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-,129-,130-,131-/m0/s1

Standard InChI Key:  NXLBMTARWBHCGH-FUMCDLPMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3527.89

Molecular Weight (Monoisotopic): 3525.7304

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. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

Source

Source(1):

• Scientific Literature