ID: ALA5094988

Max Phase: Preclinical

Molecular Formula: C124H204N36O40S3

Molecular Weight: 2935.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C124H204N36O40S3/c1-59(2)45-78(151-120(196)97(62(7)8)159-119(195)88(58-202)157-109(185)76(36-38-94(171)172)145-118(194)86(56-163)155-110(186)77(39-44-203-14)146-107(183)73(29-20-23-42-127)147-122(198)98(67(13)164)160-102(178)66(12)137-100(176)64(10)138-112(188)79(46-60(3)4)149-114(190)81(49-90(130)167)148-101(177)65(11)139-116(192)84(54-161)153-99(175)63(9)128)104(180)135-51-92(169)141-75(35-37-89(129)166)108(184)154-85(55-162)117(193)144-72(28-19-22-41-126)106(182)143-74(30-24-43-133-124(131)132)111(187)158-96(61(5)6)121(197)152-82(50-95(173)174)115(191)150-80(47-68-25-16-15-17-26-68)113(189)156-87(57-201)105(181)136-52-91(168)140-71(27-18-21-40-125)103(179)134-53-93(170)142-83(123(199)200)48-69-31-33-70(165)34-32-69/h15-17,25-26,31-34,59-67,71-88,96-98,161-165,201-202H,18-24,27-30,35-58,125-128H2,1-14H3,(H2,129,166)(H2,130,167)(H,134,179)(H,135,180)(H,136,181)(H,137,176)(H,138,188)(H,139,192)(H,140,168)(H,141,169)(H,142,170)(H,143,182)(H,144,193)(H,145,194)(H,146,183)(H,147,198)(H,148,177)(H,149,190)(H,150,191)(H,151,196)(H,152,197)(H,153,175)(H,154,184)(H,155,186)(H,156,189)(H,157,185)(H,158,187)(H,159,195)(H,160,178)(H,171,172)(H,173,174)(H,199,200)(H4,131,132,133)/t63-,64-,65-,66-,67+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,96-,97-,98-/m0/s1

Standard InChI Key:  JQZUWTVJOOENLH-VFOWSDJCSA-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: 2935.41

Molecular Weight (Monoisotopic): 2933.4198

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. Sadremomtaz A, Al-Dahmani ZM, Ruiz-Moreno AJ, Monti A, Wang C, Azad T, Bell JC, Doti N, Velasco-Velázquez MA, de Jong D, de Jonge J, Smit J, Dömling A, van Goor H, Groves MR..  (2022)  Synthetic Peptides That Antagonize the Angiotensin-Converting Enzyme-2 (ACE-2) Interaction with SARS-CoV-2 Receptor Binding Spike Protein.,  65  (4.0): [PMID:34328726] [10.1021/acs.jmedchem.1c00477]

Source

Source(1):

• Scientific Literature