ID: ALA5277749

Max Phase: Preclinical

Molecular Formula: C237H341N65O63

Molecular Weight: 5108.73

Associated Items:

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](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

Associated Targets(Human)

Neuropeptide Y receptor type 1 5019 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuropeptide Y receptor type 2 3731 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-468 9477 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-231 73002 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

T47D 39041 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 5108.73Molecular Weight (Monoisotopic): 5105.5478AlogP: #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