ID: ALA3809899

Max Phase: Preclinical

Molecular Formula: C191H302N50O62S3

Molecular Weight: 4387.01

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C191H302N50O62S3/c1-18-98(13)153(239-180(292)129(77-96(9)10)229-184(296)137(89-244)236-178(290)132(82-104-85-203-92-207-104)233-188(300)154(99(14)19-2)240-181(293)130(78-97(11)12)230-185(297)138(90-245)237-189(301)155(100(15)246)241-156(268)107(195)79-102-40-42-105(247)43-41-102)187(299)225-123(54-65-152(266)267)168(280)218-122(53-64-151(264)265)172(284)235-136(88-243)183(295)222-116(47-58-143(199)251)169(281)232-133(83-144(200)252)179(291)220-115(46-57-142(198)250)164(276)214-114(45-56-141(197)249)163(275)217-118(49-60-147(256)257)165(277)209-109(36-25-28-68-192)158(270)213-113(44-55-140(196)248)162(274)216-117(48-59-146(254)255)166(278)210-110(37-26-29-69-193)159(271)215-120(51-62-149(260)261)170(282)227-128(76-95(7)8)177(289)223-124(66-72-305-16)173(285)219-121(52-63-150(262)263)171(283)226-127(75-94(5)6)176(288)221-119(50-61-148(258)259)167(279)211-112(39-31-71-204-191(201)202)160(272)231-131(81-103-84-205-108-35-24-23-34-106(103)108)157(269)206-86-145(253)208-135(87-242)182(294)224-125(67-73-306-17)174(286)228-126(74-93(3)4)175(287)212-111(38-27-30-70-194)161(273)238-139(91-304)186(298)234-134(190(302)303)80-101-32-21-20-22-33-101/h20-24,32-35,40-43,84-85,92-100,107,109-139,153-155,205,242-247,304H,18-19,25-31,36-39,44-83,86-91,192-195H2,1-17H3,(H2,196,248)(H2,197,249)(H2,198,250)(H2,199,251)(H2,200,252)(H,203,207)(H,206,269)(H,208,253)(H,209,277)(H,210,278)(H,211,279)(H,212,287)(H,213,270)(H,214,276)(H,215,271)(H,216,274)(H,217,275)(H,218,280)(H,219,285)(H,220,291)(H,221,288)(H,222,295)(H,223,289)(H,224,294)(H,225,299)(H,226,283)(H,227,282)(H,228,286)(H,229,296)(H,230,297)(H,231,272)(H,232,281)(H,233,300)(H,234,298)(H,235,284)(H,236,290)(H,237,301)(H,238,273)(H,239,292)(H,240,293)(H,241,268)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,302,303)(H4,201,202,204)/t98-,99-,100+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,153-,154-,155-/m0/s1

Standard InChI Key:  AKFPNHBCTQHOOY-GWLVHCPYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4387.01

Molecular Weight (Monoisotopic): 4384.1178

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. Gilliam AJ, Smith JN, Flather D, Johnston KM, Gansmiller AM, Fishman DA, Edgar JM, Balk M, Majumdar S, Weiss GA..  (2016)  Affinity-Guided Design of Caveolin-1 Ligands for Deoligomerization.,  59  (8): [PMID:27010220] [10.1021/acs.jmedchem.5b01536]

Source

Source(1):

• Scientific Literature