ID: ALA4762101

Max Phase: Preclinical

Molecular Formula: C175H266N50O56S6

Molecular Weight: 4158.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccccc4)NC1=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C3=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2

Standard InChI:  InChI=1S/C175H266N50O56S6/c1-15-84(9)134-164(271)205-103(63-90-30-18-17-19-31-90)152(259)215-132(82(5)6)163(270)213-112(155(262)192-88(13)173(280)281)75-283-285-77-114-157(264)212-113-76-284-282-74-111(209-142(249)100(48-52-129(238)239)196-141(248)99(47-51-128(236)237)198-150(257)106(68-130(240)241)200-138(245)94(177)45-50-127(234)235)154(261)190-86(11)137(244)194-95(32-20-21-53-176)144(251)219-136(89(14)228)166(273)206-107(69-131(242)243)151(258)197-98(46-49-123(178)230)145(252)218-135(85(10)16-2)165(272)214-116(169(276)225-61-29-40-122(225)171(278)222-58-26-37-119(222)161(268)203-104(66-124(179)231)146(253)191-87(12)167(274)220-56-24-35-117(220)160(267)204-105(67-125(180)232)149(256)202-102(148(255)210-114)64-91-41-43-93(229)44-42-91)79-287-286-78-115(211-153(260)110(73-227)193-126(233)71-188-139(246)109(72-226)208-156(113)263)158(265)216-133(83(7)8)172(279)223-59-27-38-120(223)162(269)207-108(65-92-70-185-80-189-92)168(275)224-60-28-39-121(224)170(277)221-57-25-36-118(221)159(266)199-96(33-22-54-186-174(181)182)140(247)201-101(62-81(3)4)147(254)195-97(143(250)217-134)34-23-55-187-175(183)184/h17-19,30-31,41-44,70,80-89,94-122,132-136,226-229H,15-16,20-29,32-40,45-69,71-79,176-177H2,1-14H3,(H2,178,230)(H2,179,231)(H2,180,232)(H,185,189)(H,188,246)(H,190,261)(H,191,253)(H,192,262)(H,193,233)(H,194,244)(H,195,254)(H,196,248)(H,197,258)(H,198,257)(H,199,266)(H,200,245)(H,201,247)(H,202,256)(H,203,268)(H,204,267)(H,205,271)(H,206,273)(H,207,269)(H,208,263)(H,209,249)(H,210,255)(H,211,260)(H,212,264)(H,213,270)(H,214,272)(H,215,259)(H,216,265)(H,217,250)(H,218,252)(H,219,251)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,280,281)(H4,181,182,186)(H4,183,184,187)/t84-,85-,86-,87-,88-,89+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,132-,133-,134-,135-,136-/m0/s1

Standard InChI Key:  HCZMOXFKYMKBMN-AJCHLPFXSA-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: 4158.75

Molecular Weight (Monoisotopic): 4155.7828

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. Retzl B,Hellinger R,Muratspahić E,Pinto MEF,Bolzani VS,Gruber CW.  (2020)  Discovery of a Beetroot Protease Inhibitor to Identify and Classify Plant-Derived Cystine Knot Peptides.,  83  (11): [PMID:33118348] [10.1021/acs.jnatprod.0c00648]

Source

Source(1):

• Scientific Literature