ID: ALA5220384

Max Phase: Preclinical

Molecular Formula: C159H243N45O50

Molecular Weight: 3584.96

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](CCC(=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/C159H243N45O50/c1-15-78(9)125(153(250)185-95(33-23-25-55-161)133(230)175-70-117(215)179-94(130(166)227)32-22-24-54-160)201-146(243)104(59-76(5)6)189-143(240)108(63-87-68-174-93-31-21-20-30-91(87)93)192-140(237)101(47-52-120(219)220)186-154(251)126(79(10)16-2)202-147(244)106(60-84-28-18-17-19-29-84)191-138(235)100(46-51-119(217)218)184-137(234)99(45-50-115(164)213)180-131(228)80(11)178-135(232)96(34-26-56-172-158(167)168)181-136(233)97(35-27-57-173-159(169)170)182-151(248)113(73-206)198-145(242)110(66-122(223)224)193-141(238)103(58-75(3)4)188-142(239)105(61-85-36-40-89(210)41-37-85)190-139(236)102(48-53-121(221)222)187-156(253)129(83(14)209)204-152(249)124(77(7)8)200-149(246)111(67-123(225)226)194-144(241)109(65-116(165)214)196-157(254)128(82(13)208)203-148(245)107(62-86-38-42-90(211)43-39-86)195-155(252)127(81(12)207)199-118(216)71-176-134(231)98(44-49-114(163)212)183-150(247)112(72-205)197-132(229)92(162)64-88-69-171-74-177-88/h17-21,28-31,36-43,68-69,74-83,92,94-113,124-129,174,205-211H,15-16,22-27,32-35,44-67,70-73,160-162H2,1-14H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,227)(H,171,177)(H,175,230)(H,176,231)(H,178,232)(H,179,215)(H,180,228)(H,181,233)(H,182,248)(H,183,247)(H,184,234)(H,185,250)(H,186,251)(H,187,253)(H,188,239)(H,189,240)(H,190,236)(H,191,235)(H,192,237)(H,193,238)(H,194,241)(H,195,252)(H,196,254)(H,197,229)(H,198,242)(H,199,216)(H,200,246)(H,201,243)(H,202,244)(H,203,245)(H,204,249)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H4,167,168,172)(H4,169,170,173)/t78-,79-,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-,124-,125-,126-,127-,128-,129-/m0/s1

Standard InChI Key:  ATUXKYHTVPFXPN-PCFFOIMISA-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: 3584.96

Molecular Weight (Monoisotopic): 3582.7855

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