ID: ALA5205878

Max Phase: Preclinical

Molecular Formula: C155H238N38O52

Molecular Weight: 3465.82

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](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)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[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/C155H238N38O52/c1-19-76(9)121(148(239)175-93(37-27-30-58-157)131(222)164-70-110(200)169-92(127(161)218)36-26-29-57-156)188-143(234)103(61-74(5)6)178-141(232)106(64-86-68-163-91-35-25-24-34-89(86)91)180-138(229)100(48-55-117(212)213)176-149(240)122(77(10)20-2)189-144(235)104(62-84-32-22-21-23-33-84)179-137(228)99(47-54-116(210)211)172-134(225)94(38-28-31-59-158)170-129(220)79(12)167-128(219)78(11)168-133(224)96(44-51-113(204)205)171-135(226)97(45-52-114(206)207)173-136(227)98(46-53-115(208)209)174-140(231)102(60-73(3)4)182-152(243)124(81(14)195)190-139(230)101(49-56-118(214)215)177-151(242)126(83(16)197)192-147(238)120(75(7)8)187-146(237)108(67-119(216)217)181-142(233)107(66-109(160)199)184-153(244)125(82(15)196)191-145(236)105(63-85-39-41-88(198)42-40-85)183-150(241)123(80(13)194)186-111(201)71-165-132(223)95(43-50-112(202)203)185-154(245)155(17,18)193-130(221)90(159)65-87-69-162-72-166-87/h21-25,32-35,39-42,68-69,72-83,90,92-108,120-126,163,194-198H,19-20,26-31,36-38,43-67,70-71,156-159H2,1-18H3,(H2,160,199)(H2,161,218)(H,162,166)(H,164,222)(H,165,223)(H,167,219)(H,168,224)(H,169,200)(H,170,220)(H,171,226)(H,172,225)(H,173,227)(H,174,231)(H,175,239)(H,176,240)(H,177,242)(H,178,232)(H,179,228)(H,180,229)(H,181,233)(H,182,243)(H,183,241)(H,184,244)(H,185,245)(H,186,201)(H,187,237)(H,188,234)(H,189,235)(H,190,230)(H,191,236)(H,192,238)(H,193,221)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)/t76-,77-,78-,79-,80+,81+,82+,83+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,120-,121-,122-,123-,124-,125-,126-/m0/s1

Standard InChI Key:  FYEDXRXIOADMKF-GPCJMOEFSA-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: 3465.82

Molecular Weight (Monoisotopic): 3463.7147

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. Yang Q, Zhou F, Tang X, Wang J, Feng H, Jiang W, Jin L, Jiang N, Yuan Y, Han J, Yan Z..  (2022)  Peptide-based long-acting co-agonists of GLP-1 and cholecystokinin 1 receptors as novel anti-diabesity agents.,  233  [PMID:35231829] [10.1016/j.ejmech.2022.114214]

Source

Source(1):

• Scientific Literature