ID: ALA5219646

Max Phase: Preclinical

Molecular Formula: C158H241N45O50

Molecular Weight: 3570.93

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](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(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)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/C158H241N45O50/c1-15-77(9)124(152(249)183-94(33-23-25-53-160)132(229)174-69-116(214)178-93(129(165)226)32-22-24-52-159)200-145(242)102(57-75(5)6)187-141(238)106(61-86-67-173-92-31-21-20-30-90(86)92)190-138(235)99(46-50-118(216)217)184-153(250)125(78(10)16-2)201-146(243)104(58-83-28-18-17-19-29-83)189-143(240)108(64-120(220)221)191-136(233)98(45-49-114(163)212)179-130(227)79(11)177-134(231)95(34-26-54-171-157(166)167)180-135(232)96(35-27-55-172-158(168)169)181-150(247)112(72-205)197-144(241)109(65-121(222)223)192-139(236)101(56-74(3)4)186-140(237)103(59-84-36-40-88(209)41-37-84)188-137(234)100(47-51-119(218)219)185-155(252)128(82(14)208)203-151(248)123(76(7)8)199-148(245)110(66-122(224)225)193-142(239)107(63-115(164)213)195-156(253)127(81(13)207)202-147(244)105(60-85-38-42-89(210)43-39-85)194-154(251)126(80(12)206)198-117(215)70-175-133(230)97(44-48-113(162)211)182-149(246)111(71-204)196-131(228)91(161)62-87-68-170-73-176-87/h17-21,28-31,36-43,67-68,73-82,91,93-112,123-128,173,204-210H,15-16,22-27,32-35,44-66,69-72,159-161H2,1-14H3,(H2,162,211)(H2,163,212)(H2,164,213)(H2,165,226)(H,170,176)(H,174,229)(H,175,230)(H,177,231)(H,178,214)(H,179,227)(H,180,232)(H,181,247)(H,182,246)(H,183,249)(H,184,250)(H,185,252)(H,186,237)(H,187,238)(H,188,234)(H,189,240)(H,190,235)(H,191,233)(H,192,236)(H,193,239)(H,194,251)(H,195,253)(H,196,228)(H,197,241)(H,198,215)(H,199,245)(H,200,242)(H,201,243)(H,202,244)(H,203,248)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,166,167,171)(H4,168,169,172)/t77-,78-,79-,80+,81+,82+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  KCTHVKFTDSSSQC-LSRYLGHRSA-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: 3570.93

Molecular Weight (Monoisotopic): 3568.7699

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