ID: ALA5079992

Max Phase: Preclinical

Molecular Formula: C181H253N45O48S

Molecular Weight: 3859.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)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/C181H253N45O48S/c1-14-97(7)149(225-144(236)91-196-156(250)126(74-95(3)4)204-143(235)90-194-155(249)118(41-28-29-70-182)203-142(234)89-195-157(251)138(86-148(243)244)222-172(266)130(77-104-34-22-17-23-35-104)213-154(248)117(183)40-30-71-192-180(186)187)177(271)223-135(83-110-49-57-116(231)58-50-110)170(264)209-120(59-64-140(184)232)160(254)216-133(81-108-45-53-114(229)54-46-108)169(263)210-125(69-73-275-13)163(257)206-122(61-66-145(237)238)159(253)207-124(63-68-147(241)242)164(258)226-150(98(8)15-2)178(272)211-123(62-67-146(239)240)162(256)220-136(84-111-87-190-93-197-111)167(261)200-99(9)151(245)199-100(10)153(247)224-139(92-227)176(270)205-119(42-31-72-193-181(188)189)158(252)215-128(76-103-32-20-16-21-33-103)166(260)201-101(11)152(246)212-129(80-107-43-51-113(228)52-44-107)171(265)217-131(78-105-36-24-18-25-37-105)173(267)218-132(79-106-38-26-19-27-39-106)174(268)219-134(82-109-47-55-115(230)56-48-109)168(262)208-121(60-65-141(185)233)161(255)221-137(85-112-88-191-94-198-112)175(269)214-127(75-96(5)6)165(259)202-102(12)179(273)274/h16-27,32-39,43-58,87-88,93-102,117-139,149-150,227-231H,14-15,28-31,40-42,59-86,89-92,182-183H2,1-13H3,(H2,184,232)(H2,185,233)(H,190,197)(H,191,198)(H,194,249)(H,195,251)(H,196,250)(H,199,245)(H,200,261)(H,201,260)(H,202,259)(H,203,234)(H,204,235)(H,205,270)(H,206,257)(H,207,253)(H,208,262)(H,209,264)(H,210,263)(H,211,272)(H,212,246)(H,213,248)(H,214,269)(H,215,252)(H,216,254)(H,217,265)(H,218,267)(H,219,268)(H,220,256)(H,221,255)(H,222,266)(H,223,271)(H,224,247)(H,225,236)(H,226,258)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,273,274)(H4,186,187,192)(H4,188,189,193)/t97-,98-,99-,100-,101-,102-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-/m1/s1

Standard InChI Key:  CVEHHIIOBYKZTN-UQHRSYNHSA-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: 3859.35

Molecular Weight (Monoisotopic): 3856.8460

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