ID: ALA4875003

Max Phase: Preclinical

Molecular Formula: C138H200N36O40S

Molecular Weight: 3035.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[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](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C138H200N36O40S/c1-67(2)52-92(123(201)158-91(47-51-215-10)122(200)166-98(60-106(143)184)131(209)173-111(71(8)178)113(144)191)161-127(205)97(59-79-63-151-84-27-17-16-26-82(79)84)165-120(198)89(42-45-105(142)183)159-135(213)110(69(5)6)172-130(208)96(56-73-22-12-11-13-23-73)164-128(206)99(61-108(187)188)167-119(197)88(41-44-104(141)182)153-114(192)70(7)152-116(194)86(29-20-49-149-137(145)146)154-117(195)87(30-21-50-150-138(147)148)156-133(211)102(65-176)170-129(207)100(62-109(189)190)168-124(202)93(53-68(3)4)160-125(203)94(57-74-32-37-80(180)38-33-74)162-118(196)85(28-18-19-48-139)155-132(210)101(64-175)169-126(204)95(58-75-34-39-81(181)40-35-75)163-121(199)90(43-46-107(185)186)157-134(212)103(66-177)171-136(214)112(72(9)179)174-115(193)83(140)55-76-31-36-77-24-14-15-25-78(77)54-76/h11-17,22-27,31-40,54,63,67-72,83,85-103,110-112,151,175-181H,18-21,28-30,41-53,55-62,64-66,139-140H2,1-10H3,(H2,141,182)(H2,142,183)(H2,143,184)(H2,144,191)(H,152,194)(H,153,192)(H,154,195)(H,155,210)(H,156,211)(H,157,212)(H,158,201)(H,159,213)(H,160,203)(H,161,205)(H,162,196)(H,163,199)(H,164,206)(H,165,198)(H,166,200)(H,167,197)(H,168,202)(H,169,204)(H,170,207)(H,171,214)(H,172,208)(H,173,209)(H,174,193)(H,185,186)(H,187,188)(H,189,190)(H4,145,146,149)(H4,147,148,150)/t70-,71+,72+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-/m0/s1

Standard InChI Key:  AYKFBPKKKPHHNX-TZGDBOEKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3035.40

Molecular Weight (Monoisotopic): 3033.4443

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 B, Gelfanov VM, Perez-Tilve D, DuBois B, Rohlfs R, Levy J, Douros JD, Finan B, Mayer JP, DiMarchi RD..  (2021)  Optimization of Truncated Glucagon Peptides to Achieve Selective, High Potency, Full Antagonists.,  64  (8.0): [PMID:33821647] [10.1021/acs.jmedchem.0c02069]

Source

Source(1):

• Scientific Literature