ID: ALA5085069

Max Phase: Preclinical

Molecular Formula: C156H244N40O44S

Molecular Weight: 3415.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(C)C)[C@H](C)O)[C@@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@H](C)O)[C@H](C)O

Standard InChI:  InChI=1S/C156H244N40O44S/c1-25-78(13)121(192-149(233)115(67-93-70-164-72-168-93)190-151(235)122(79(14)26-2)191-139(223)105(48-53-120(209)210)178-135(219)103(46-51-118(205)206)177-137(221)106(54-57-241-24)181-144(228)109(61-76(9)10)183-129(213)82(17)170-141(225)111(63-89-36-40-94(201)41-37-89)187-145(229)110(62-77(11)12)185-131(215)84(19)172-152(236)123(85(20)197)193-140(224)102(45-50-117(160)204)174-132(216)97(158)58-73(3)4)150(234)171-80(15)127(211)169-81(16)128(212)182-108(60-75(7)8)143(227)180-104(47-52-119(207)208)134(218)175-99(34-29-30-55-157)138(222)194-125(87(22)199)154(238)189-113(65-91-68-166-98-33-28-27-32-96(91)98)148(232)195-124(86(21)198)153(237)173-83(18)130(214)184-107(59-74(5)6)142(226)176-100(35-31-56-165-156(161)162)133(217)188-114(66-92-69-163-71-167-92)146(230)179-101(44-49-116(159)203)136(220)186-112(64-90-38-42-95(202)43-39-90)147(231)196-126(88(23)200)155(239)240/h27-28,32-33,36-43,68-88,97,99-115,121-126,166,197-202H,25-26,29-31,34-35,44-67,157-158H2,1-24H3,(H2,159,203)(H2,160,204)(H,163,167)(H,164,168)(H,169,211)(H,170,225)(H,171,234)(H,172,236)(H,173,237)(H,174,216)(H,175,218)(H,176,226)(H,177,221)(H,178,219)(H,179,230)(H,180,227)(H,181,228)(H,182,212)(H,183,213)(H,184,214)(H,185,215)(H,186,220)(H,187,229)(H,188,217)(H,189,238)(H,190,235)(H,191,223)(H,192,233)(H,193,224)(H,194,222)(H,195,232)(H,196,231)(H,205,206)(H,207,208)(H,209,210)(H,239,240)(H4,161,162,165)/t78-,79+,80-,81-,82-,83-,84-,85+,86+,87+,88+,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,121-,122-,123-,124-,125-,126-/m1/s1

Standard InChI Key:  HVXFXYAWHLXJOD-HSGHIKGASA-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: 3415.97

Molecular Weight (Monoisotopic): 3413.7806

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. Valiente PA, Wen H, Nim S, Lee J, Kim HJ, Kim J, Perez-Riba A, Paudel YP, Hwang I, Kim KD, Kim S, Kim PM..  (2021)  Computational Design of Potent D-Peptide Inhibitors of SARS-CoV-2. ,  64  (20.0): [PMID:34624194] [10.1021/acs.jmedchem.1c00655]

Source

Source(1):

• Scientific Literature