ID: ALA5271764

Max Phase: Preclinical

Molecular Formula: C191H287N53O58

Molecular Weight: 4253.71

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](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](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C191H287N53O58/c1-17-95(9)150(180(294)233-130(83-143(195)255)169(283)225-125(75-94(7)8)172(286)239-151(96(10)18-2)181(295)240-152(102(16)248)182(296)221-118(33-24-68-208-191(202)203)156(270)220-120(58-61-142(194)254)161(275)218-117(32-23-67-207-190(200)201)159(273)235-135(187(301)302)81-107-46-56-113(253)57-47-107)238-173(287)128(80-106-44-54-112(252)55-45-106)228-168(282)129(82-108-87-204-91-210-108)229-158(272)116(31-22-66-206-189(198)199)219-165(279)124(74-93(5)6)223-155(269)99(13)212-174(288)136(89-245)236-167(281)127(79-105-42-52-111(251)53-43-105)227-166(280)126(78-104-40-50-110(250)51-41-104)226-157(271)115(30-21-65-205-188(196)197)216-153(267)98(12)211-163(277)123(73-92(3)4)224-170(284)132(85-148(263)264)231-162(276)121(60-63-146(259)260)217-154(268)100(14)213-177(291)139-35-26-69-241(139)183(297)101(15)214-164(278)131(84-147(261)262)230-160(274)119(59-62-145(257)258)215-144(256)88-209-176(290)138-34-25-71-243(138)186(300)134(76-97(11)247)234-171(285)133(86-149(265)266)232-178(292)141-37-28-72-244(141)185(299)122(29-19-20-64-192)222-175(289)137(90-246)237-179(293)140-36-27-70-242(140)184(298)114(193)77-103-38-48-109(249)49-39-103/h38-57,87,91-96,98-102,114-141,150-152,245-246,248-253H,17-37,58-86,88-90,192-193H2,1-16H3,(H2,194,254)(H2,195,255)(H,204,210)(H,209,290)(H,211,277)(H,212,288)(H,213,291)(H,214,278)(H,215,256)(H,216,267)(H,217,268)(H,218,275)(H,219,279)(H,220,270)(H,221,296)(H,222,289)(H,223,269)(H,224,284)(H,225,283)(H,226,271)(H,227,280)(H,228,282)(H,229,272)(H,230,274)(H,231,276)(H,232,292)(H,233,294)(H,234,285)(H,235,273)(H,236,281)(H,237,293)(H,238,287)(H,239,286)(H,240,295)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,301,302)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t95-,96-,98-,99-,100-,101-,102+,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-,140-,141-,150-,151-,152-/m0/s1

Standard InChI Key:  FLIJYNCTNKGDAO-YKHRJRMHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4253.71

Molecular Weight (Monoisotopic): 4251.1138

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. Böhme D, Krieghoff J, Beck-Sickinger AG..  (2016)  Double Methotrexate-Modified Neuropeptide Y Analogues Express Increased Toxicity and Overcome Drug Resistance in Breast Cancer Cells.,  59  (7): [PMID:26985967] [10.1021/acs.jmedchem.6b00043]

Source

Source(1):

• Scientific Literature