ID: ALA5094981

Max Phase: Preclinical

Molecular Formula: C155H246N38O43S

Molecular Weight: 3361.96

Molecule Type: Unknown

Representations

Canonical SMILES:  C=O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C154H244N38O42S.CH2O/c1-18-85(12)124(189-146(227)110(72-92-42-26-21-27-43-92)183-147(228)114(79-193)187-133(214)99(48-36-63-164-154(162)163)171-132(213)97(45-29-33-60-156)175-151(232)125(88(15)194)190-148(229)115-49-37-64-192(115)153(234)103(47-31-35-62-158)177-129(210)95(159)66-80(2)3)150(231)176-101(55-57-119(200)201)135(216)185-113(76-121(204)205)145(226)180-105(68-82(6)7)140(221)179-106(69-83(8)9)141(222)182-109(71-91-40-24-20-25-41-91)143(224)184-111(74-117(161)198)144(225)172-98(46-30-34-61-157)137(218)188-123(84(10)11)149(230)191-126(89(16)195)152(233)186-104(67-81(4)5)138(219)168-87(14)128(209)178-112(75-120(202)203)139(220)167-86(13)127(208)165-77-118(199)169-108(70-90-38-22-19-23-39-90)142(223)174-102(58-65-235-17)136(217)170-96(44-28-32-59-155)131(212)173-100(54-56-116(160)197)134(215)181-107(130(211)166-78-122(206)207)73-93-50-52-94(196)53-51-93;1-2/h19-27,38-43,50-53,80-89,95-115,123-126,193-196H,18,28-37,44-49,54-79,155-159H2,1-17H3,(H2,160,197)(H2,161,198)(H,165,208)(H,166,211)(H,167,220)(H,168,219)(H,169,199)(H,170,217)(H,171,213)(H,172,225)(H,173,212)(H,174,223)(H,175,232)(H,176,231)(H,177,210)(H,178,209)(H,179,221)(H,180,226)(H,181,215)(H,182,222)(H,183,228)(H,184,224)(H,185,216)(H,186,233)(H,187,214)(H,188,218)(H,189,227)(H,190,229)(H,191,230)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,162,163,164);1H2/t85-,86-,87-,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-;/m0./s1

Standard InChI Key:  YPFGOUQUYJDOIC-IRNLFZNXSA-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: 3361.96

Molecular Weight (Monoisotopic): 3359.7952

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