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ID: ALA5277749
Max Phase: Preclinical
Molecular Formula: C237H341N65O63
Molecular Weight: 5108.73
Associated Items:
ID: ALA5277749
Max Phase: Preclinical
Molecular Formula: C237H341N65O63
Molecular Weight: 5108.73
Associated Items:
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](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)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](Cc1ccccc1)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)N1CCC[C@H]1C(=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/C237H341N65O63/c1-19-124(11)188(224(356)288-166(108-178(240)310)213(345)279-160(99-123(9)10)216(348)293-189(125(12)20-2)225(357)294-190(130(17)304)226(358)276-156(49-34-90-256-236(248)249)230(362)301-94-38-53-176(301)221(353)274-151(48-33-89-255-235(246)247)203(335)290-171(232(364)365)106-137-63-77-146(309)78-64-137)292-217(349)164(104-136-61-75-145(308)76-62-136)283-212(344)165(107-139-112-251-119-261-139)284-202(334)150(47-32-88-254-234(244)245)273-209(341)159(98-122(7)8)277-196(328)127(14)262-200(332)148(44-28-30-86-252-179(311)114-258-199(331)161(101-131-40-23-21-24-41-131)280-208(340)157(96-120(3)4)268-181(313)115-259-198(330)152(79-82-182(314)315)271-197(329)138-65-67-141(68-66-138)297(18)117-140-113-257-193-191(266-140)192(241)295-237(250)296-193)272-210(342)162(102-134-57-71-143(306)72-58-134)282-211(343)163(103-135-59-73-144(307)74-60-135)281-201(333)149(46-31-87-253-233(242)243)269-194(326)126(13)263-206(338)158(97-121(5)6)278-214(346)168(110-186(322)323)286-205(337)154(81-84-184(318)319)270-195(327)128(15)264-220(352)174-51-36-91-298(174)227(359)129(16)265-207(339)167(109-185(320)321)285-204(336)153(80-83-183(316)317)267-180(312)116-260-219(351)173-50-35-93-300(173)231(363)170(105-132-42-25-22-26-43-132)289-215(347)169(111-187(324)325)287-222(354)177-54-39-95-302(177)229(361)155(45-27-29-85-238)275-218(350)172(118-303)291-223(355)175-52-37-92-299(175)228(360)147(239)100-133-55-69-142(305)70-56-133/h21-26,40-43,55-78,112-113,119-130,147-177,188-190,303-309H,19-20,27-39,44-54,79-111,114-118,238-239H2,1-18H3,(H2,240,310)(H,251,261)(H,252,311)(H,258,331)(H,259,330)(H,260,351)(H,262,332)(H,263,338)(H,264,352)(H,265,339)(H,267,312)(H,268,313)(H,269,326)(H,270,327)(H,271,329)(H,272,342)(H,273,341)(H,274,353)(H,275,350)(H,276,358)(H,277,328)(H,278,346)(H,279,345)(H,280,340)(H,281,333)(H,282,343)(H,283,344)(H,284,334)(H,285,336)(H,286,337)(H,287,354)(H,288,356)(H,289,347)(H,290,335)(H,291,355)(H,292,349)(H,293,348)(H,294,357)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,364,365)(H4,242,243,253)(H4,244,245,254)(H4,246,247,255)(H4,248,249,256)(H4,241,250,257,295,296)/t124-,125-,126-,127-,128-,129-,130+,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,188-,189-,190-/m0/s1
Standard InChI Key: YUPFREUXJQYMPE-GMDQBBKYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 5108.73 | Molecular Weight (Monoisotopic): 5105.5478 | 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: |
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(1):