ID: ALA5088895

Max Phase: Preclinical

Molecular Formula: C166H267N41O47

Molecular Weight: 3589.20

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[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](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C166H267N41O47/c1-20-90(14)131(201-137(225)99(171)58-60-123(172)212)160(248)196-115(73-88(10)11)163(251)206-68-42-55-120(206)154(242)195-116(80-129(221)222)164(252)207-69-43-57-122(207)156(244)199-119(84-210)152(240)185-104(52-34-38-64-169)162(250)205-67-41-56-121(205)155(243)198-118(83-209)151(239)183-100(50-32-36-62-167)138(226)181-102(54-40-66-176-166(174)175)139(227)197-117(82-208)153(241)191-111(76-98-48-30-25-31-49-98)150(238)203-132(91(15)21-2)158(246)184-103(59-61-126(215)216)140(228)193-114(79-128(219)220)148(236)189-107(71-86(6)7)144(232)188-108(72-87(8)9)145(233)190-110(75-97-46-28-24-29-47-97)146(234)192-112(77-124(173)213)147(235)182-101(51-33-37-63-168)141(229)200-130(89(12)13)157(245)204-134(95(19)211)161(249)194-106(70-85(4)5)142(230)179-94(18)136(224)187-113(78-127(217)218)143(231)178-93(17)135(223)177-81-125(214)180-109(74-96-44-26-23-27-45-96)149(237)202-133(92(16)22-3)159(247)186-105(165(253)254)53-35-39-65-170/h23-31,44-49,85-95,99-122,130-134,208-211H,20-22,32-43,50-84,167-171H2,1-19H3,(H2,172,212)(H2,173,213)(H,177,223)(H,178,231)(H,179,230)(H,180,214)(H,181,226)(H,182,235)(H,183,239)(H,184,246)(H,185,240)(H,186,247)(H,187,224)(H,188,232)(H,189,236)(H,190,233)(H,191,241)(H,192,234)(H,193,228)(H,194,249)(H,195,242)(H,196,248)(H,197,227)(H,198,243)(H,199,244)(H,200,229)(H,201,225)(H,202,237)(H,203,238)(H,204,245)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,253,254)(H4,174,175,176)/t90-,91-,92-,93-,94-,95+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,130-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  RVBOVQZYZBAOSV-LSEJGAGWSA-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: 3589.20

Molecular Weight (Monoisotopic): 3586.9763

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