ID: ALA5219263

Max Phase: Preclinical

Molecular Formula: C158H244N46O48

Molecular Weight: 3555.96

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](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[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/C158H244N46O48/c1-14-79(9)125(153(249)185-95(34-22-25-53-160)132(228)175-70-118(215)179-94(129(166)225)33-21-24-52-159)202-145(241)103(58-77(5)6)188-141(237)107(62-87-68-174-93-32-20-19-31-91(87)93)191-138(234)101(48-51-120(217)218)186-154(250)126(80(10)15-2)203-146(242)105(59-84-29-17-16-18-30-84)190-143(239)109(65-121(219)220)192-137(233)100(47-50-116(164)213)180-130(226)81(11)178-134(230)97(36-27-55-172-157(167)168)181-135(231)98(37-28-56-173-158(169)170)183-150(246)113(73-206)198-144(240)110(66-122(221)222)193-139(235)102(57-76(3)4)187-140(236)104(60-85-38-42-89(210)43-39-85)189-136(232)96(35-23-26-54-161)182-151(247)114(74-207)199-152(248)124(78(7)8)201-148(244)111(67-123(223)224)194-142(238)108(64-117(165)214)196-156(252)128(83(13)209)204-147(243)106(61-86-40-44-90(211)45-41-86)195-155(251)127(82(12)208)200-119(216)71-176-133(229)99(46-49-115(163)212)184-149(245)112(72-205)197-131(227)92(162)63-88-69-171-75-177-88/h16-20,29-32,38-45,68-69,75-83,92,94-114,124-128,174,205-211H,14-15,21-28,33-37,46-67,70-74,159-162H2,1-13H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,225)(H,171,177)(H,175,228)(H,176,229)(H,178,230)(H,179,215)(H,180,226)(H,181,231)(H,182,247)(H,183,246)(H,184,245)(H,185,249)(H,186,250)(H,187,236)(H,188,237)(H,189,232)(H,190,239)(H,191,234)(H,192,233)(H,193,235)(H,194,238)(H,195,251)(H,196,252)(H,197,227)(H,198,240)(H,199,248)(H,200,216)(H,201,244)(H,202,241)(H,203,242)(H,204,243)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,167,168,172)(H4,169,170,173)/t79-,80-,81-,82+,83+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  DWGPHVUHYCXHPV-TYSPGDONSA-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: 3555.96

Molecular Weight (Monoisotopic): 3553.8066

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