ID: ALA5078219

Max Phase: Preclinical

Molecular Formula: C139H192N34O38S

Molecular Weight: 2979.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O)[C@H](C)CC

Standard InChI:  InChI=1S/C139H192N34O38S/c1-12-72(5)113(143)136(208)171-105(65-109(142)180)134(206)159-90(43-48-107(140)178)120(192)165-101(61-82-33-39-87(176)40-34-82)129(201)160-95(53-55-212-11)123(195)156-92(45-50-110(181)182)119(191)157-94(47-52-112(185)186)124(196)173-114(73(6)13-2)137(209)161-93(46-51-111(183)184)122(194)169-103(63-84-66-146-69-149-84)127(199)152-74(7)115(187)151-75(8)117(189)172-106(68-174)135(207)155-89(30-23-54-148-139(144)145)118(190)164-97(57-78-24-17-14-18-25-78)126(198)153-76(9)116(188)162-98(60-81-31-37-86(175)38-32-81)130(202)166-99(58-79-26-19-15-20-27-79)131(203)167-100(59-80-28-21-16-22-29-80)132(204)168-102(62-83-35-41-88(177)42-36-83)128(200)158-91(44-49-108(141)179)121(193)170-104(64-85-67-147-70-150-85)133(205)163-96(56-71(3)4)125(197)154-77(10)138(210)211/h14-22,24-29,31-42,66-67,69-77,89-106,113-114,174-177H,12-13,23,30,43-65,68,143H2,1-11H3,(H2,140,178)(H2,141,179)(H2,142,180)(H,146,149)(H,147,150)(H,151,187)(H,152,199)(H,153,198)(H,154,197)(H,155,207)(H,156,195)(H,157,191)(H,158,200)(H,159,206)(H,160,201)(H,161,209)(H,162,188)(H,163,205)(H,164,190)(H,165,192)(H,166,202)(H,167,203)(H,168,204)(H,169,194)(H,170,193)(H,171,208)(H,172,189)(H,173,196)(H,181,182)(H,183,184)(H,185,186)(H,210,211)(H4,144,145,148)/t72-,73-,74-,75-,76-,77-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-/m1/s1

Standard InChI Key:  KAFLPIUJHGJTGR-HKRHCRTRSA-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: 2979.33

Molecular Weight (Monoisotopic): 2977.3857

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