ID: ALA4291205

Max Phase: Preclinical

Molecular Formula: C152H258N52O36S

Molecular Weight: 3422.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](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(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C152H258N52O36S/c1-79(2)71-101(193-136(229)105(74-86-33-15-14-16-34-86)195-134(227)102(72-80(3)4)192-135(228)103(73-81(5)6)196-141(234)119(85(12)205)200-139(232)109-45-29-66-201(109)143(236)107(76-114(159)209)197-140(233)117(82(7)8)198-137(230)106(77-116(211)212)191-121(214)89(156)56-70-241-13)133(226)188-93(37-19-22-59-155)132(225)199-118(83(9)10)145(238)202-67-30-44-108(202)138(231)179-84(11)120(213)181-98(52-54-112(157)207)131(224)194-104(75-87-48-50-88(206)51-49-87)122(215)178-78-115(210)180-90(38-23-60-172-147(160)161)123(216)182-91(35-17-20-57-153)124(217)183-92(36-18-21-58-154)125(218)184-94(39-24-61-173-148(162)163)126(219)185-96(41-26-63-175-150(166)167)128(221)189-99(53-55-113(158)208)130(223)187-95(40-25-62-174-149(164)165)127(220)186-97(42-27-64-176-151(168)169)129(222)190-100(43-28-65-177-152(170)171)142(235)203-68-31-46-110(203)144(237)204-69-32-47-111(204)146(239)240/h14-16,33-34,48-51,79-85,89-111,117-119,205-206H,17-32,35-47,52-78,153-156H2,1-13H3,(H2,157,207)(H2,158,208)(H2,159,209)(H,178,215)(H,179,231)(H,180,210)(H,181,213)(H,182,216)(H,183,217)(H,184,218)(H,185,219)(H,186,220)(H,187,223)(H,188,226)(H,189,221)(H,190,222)(H,191,214)(H,192,228)(H,193,229)(H,194,224)(H,195,227)(H,196,234)(H,197,233)(H,198,230)(H,199,225)(H,200,232)(H,211,212)(H,239,240)(H4,160,161,172)(H4,162,163,173)(H4,164,165,174)(H4,166,167,175)(H4,168,169,176)(H4,170,171,177)/t84-,85+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-,119-/m0/s1

Standard InChI Key:  NBFFYBCHNUZRPT-SEQQLKTDSA-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: 3422.13

Molecular Weight (Monoisotopic): 3419.9677

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. D'Agostino I, Giacchello I, Nannetti G, Fallacara AL, Deodato D, Musumeci F, Grossi G, Palù G, Cau Y, Trist IM, Loregian A, Schenone S, Botta M..  (2018)  Synthesis and biological evaluation of a library of hybrid derivatives as inhibitors of influenza virus PA-PB1 interaction.,  157  [PMID:30142611] [10.1016/j.ejmech.2018.08.032]

Source

Source(1):

• Scientific Literature