ID: ALA5220666

Max Phase: Preclinical

Molecular Formula: C151H228N44O49S

Molecular Weight: 3475.81

Representations

Canonical SMILES:  CC[C@H](C)[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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O

Standard InChI:  InChI=1S/C151H228N44O49S/c1-14-72(8)118(147(242)176-92(41-44-113(209)210)130(225)181-99(55-80-62-166-86-27-19-18-26-84(80)86)135(230)178-94(50-69(2)3)132(227)175-93(45-49-245-13)131(226)182-101(58-111(157)207)141(236)194-119(74(10)199)122(158)217)193-139(234)97(52-77-24-16-15-17-25-77)180-137(232)102(59-114(211)212)183-129(224)91(40-43-109(155)205)170-123(218)73(9)169-126(221)88(29-22-47-164-150(159)160)171-127(222)89(30-23-48-165-151(161)162)173-144(239)106(66-197)189-138(233)103(60-115(213)214)184-133(228)95(51-70(4)5)177-134(229)96(53-78-31-35-82(202)36-32-78)179-128(223)87(28-20-21-46-152)172-145(240)107(67-198)190-146(241)117(71(6)7)192-142(237)104(61-116(215)216)185-136(231)100(57-110(156)206)187-149(244)121(76(12)201)195-140(235)98(54-79-33-37-83(203)38-34-79)186-148(243)120(75(11)200)191-112(208)64-167-125(220)90(39-42-108(154)204)174-143(238)105(65-196)188-124(219)85(153)56-81-63-163-68-168-81/h15-19,24-27,31-38,62-63,68-76,85,87-107,117-121,166,196-203H,14,20-23,28-30,39-61,64-67,152-153H2,1-13H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,207)(H2,158,217)(H,163,168)(H,167,220)(H,169,221)(H,170,218)(H,171,222)(H,172,240)(H,173,239)(H,174,238)(H,175,227)(H,176,242)(H,177,229)(H,178,230)(H,179,223)(H,180,232)(H,181,225)(H,182,226)(H,183,224)(H,184,228)(H,185,231)(H,186,243)(H,187,244)(H,188,219)(H,189,233)(H,190,241)(H,191,208)(H,192,237)(H,193,234)(H,194,236)(H,195,235)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,159,160,164)(H4,161,162,165)/t72-,73-,74?,75+,76+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  VXXNAENWNFWSRP-RZHZFINKSA-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: 3475.81

Molecular Weight (Monoisotopic): 3473.6423

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