ID: ALA5220630

Max Phase: Preclinical

Molecular Formula: C151H226N44O50S

Molecular Weight: 3489.79

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](CCC(N)=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(=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/C151H226N44O50S/c1-15-70(8)117(146(242)175-91(40-44-112(210)211)130(226)181-98(54-79-61-166-85-26-20-19-25-83(79)85)135(231)178-93(49-67(2)3)132(228)174-92(45-48-246-14)131(227)182-100(57-110(157)208)141(237)193-118(72(10)198)122(158)218)192-139(235)96(51-76-23-17-16-18-24-76)180-137(233)101(58-113(212)213)183-128(224)89(38-42-107(154)205)170-123(219)71(9)169-126(222)86(27-21-46-164-150(159)160)171-127(223)87(28-22-47-165-151(161)162)172-144(240)105(65-197)189-138(234)102(59-114(214)215)184-133(229)94(50-68(4)5)177-134(230)95(52-77-29-33-81(202)34-30-77)179-129(225)90(39-43-108(155)206)176-148(244)121(75(13)201)195-145(241)116(69(6)7)191-142(238)103(60-115(216)217)185-136(232)99(56-109(156)207)187-149(245)120(74(12)200)194-140(236)97(53-78-31-35-82(203)36-32-78)186-147(243)119(73(11)199)190-111(209)63-167-125(221)88(37-41-106(153)204)173-143(239)104(64-196)188-124(220)84(152)55-80-62-163-66-168-80/h16-20,23-26,29-36,61-62,66-75,84,86-105,116-121,166,196-203H,15,21-22,27-28,37-60,63-65,152H2,1-14H3,(H2,153,204)(H2,154,205)(H2,155,206)(H2,156,207)(H2,157,208)(H2,158,218)(H,163,168)(H,167,221)(H,169,222)(H,170,219)(H,171,223)(H,172,240)(H,173,239)(H,174,228)(H,175,242)(H,176,244)(H,177,230)(H,178,231)(H,179,225)(H,180,233)(H,181,226)(H,182,227)(H,183,224)(H,184,229)(H,185,232)(H,186,243)(H,187,245)(H,188,220)(H,189,234)(H,190,209)(H,191,238)(H,192,235)(H,193,237)(H,194,236)(H,195,241)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,159,160,164)(H4,161,162,165)/t70-,71-,72?,73+,74+,75+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,116-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  FENQLIYFDTYLJS-ZQXHBSFISA-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: 3489.79

Molecular Weight (Monoisotopic): 3487.6215

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