ID: ALA4104146

Max Phase: Preclinical

Molecular Formula: C152H227N41O45

Molecular Weight: 3348.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[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(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C152H227N41O45/c1-16-78(10)122(148(235)176-95-38-26-28-52-160-113(202)62-104(131(218)165-67-114(203)171-93(39-29-53-161-152(157)158)129(216)163-66-112(156)201)183-146(233)120(76(6)7)189-138(225)99(55-74(2)3)177-137(224)103(180-134(95)221)60-87-64-162-92-36-24-23-35-90(87)92)191-139(226)101(57-84-31-19-17-20-32-84)178-135(222)98(47-50-118(208)209)175-133(220)94(37-25-27-51-153)173-126(213)80(12)168-125(212)79(11)170-132(219)97(45-48-111(155)200)172-115(204)68-166-145(232)110-40-30-54-193(110)151(238)106(56-75(4)5)184-136(223)100(59-86-41-43-89(199)44-42-86)179-142(229)107(70-194)185-144(231)109(72-196)186-147(234)121(77(8)9)190-141(228)105(63-119(210)211)181-143(230)108(71-195)187-150(237)124(83(15)198)192-140(227)102(58-85-33-21-18-22-34-85)182-149(236)123(82(14)197)188-116(205)69-164-130(217)96(46-49-117(206)207)174-127(214)81(13)169-128(215)91(154)61-88-65-159-73-167-88/h17-24,31-36,41-44,64-65,73-83,91,93-110,120-124,162,194-199H,16,25-30,37-40,45-63,66-72,153-154H2,1-15H3,(H2,155,200)(H2,156,201)(H,159,167)(H,160,202)(H,163,216)(H,164,217)(H,165,218)(H,166,232)(H,168,212)(H,169,215)(H,170,219)(H,171,203)(H,172,204)(H,173,213)(H,174,214)(H,175,220)(H,176,235)(H,177,224)(H,178,222)(H,179,229)(H,180,221)(H,181,230)(H,182,236)(H,183,233)(H,184,223)(H,185,231)(H,186,234)(H,187,237)(H,188,205)(H,189,225)(H,190,228)(H,191,226)(H,192,227)(H,206,207)(H,208,209)(H,210,211)(H4,157,158,161)/t78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,120-,121-,122-,123-,124-/m0/s1

Standard InChI Key:  CMRCRTCJZXAUCX-JZVAPZSISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3348.73

Molecular Weight (Monoisotopic): 3346.6735

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. Plisson F, Hill TA, Mitchell JM, Hoang HN, de Araujo AD, Xu W, Cotterell A, Edmonds DJ, Stanton RV, Derksen DR, Loria PM, Griffith DA, Price DA, Liras S, Fairlie DP..  (2017)  Helixconstraints and amino acid substitution in GLP-1 increase cAMP and insulin secretion but not beta-arrestin 2 signaling.,  127  [PMID:27823886] [10.1016/j.ejmech.2016.10.044]

Source

Source(1):

• Scientific Literature