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ID: ALA5273099
Max Phase: Preclinical
Molecular Formula: C276H387N77O71
Molecular Weight: 5919.60
Associated Items:
ID: ALA5273099
Max Phase: Preclinical
Molecular Formula: C276H387N77O71
Molecular Weight: 5919.60
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](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)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/C276H387N77O71/c1-22-145(13)219(262(415)336-194(124-206(278)361)251(404)327-187(114-144(11)12)254(407)341-220(146(14)23-2)263(416)342-221(151(19)355)264(417)323-182(57-40-104-297-274(287)288)268(421)352-108-44-61-204(352)259(412)321-176(56-39-103-296-273(285)286)240(393)338-199(270(423)424)122-159-71-89-171(360)90-72-159)340-255(408)192(120-158-69-87-170(359)88-70-158)331-250(403)193(123-162-128-291-139-305-162)332-239(392)175(55-38-102-295-272(283)284)320-246(399)186(113-143(9)10)324-230(383)148(16)306-237(390)173(52-33-35-99-292-208(363)132-301-236(389)188(116-152-46-27-24-28-47-152)328-245(398)184(111-141(5)6)313-210(365)133-302-233(386)177(91-95-212(367)368)317-231(384)160-73-77-165(78-74-160)347(20)136-163-129-298-226-222(310-163)224(279)343-275(289)345-226)319-248(401)190(118-156-65-83-168(357)84-66-156)330-249(402)191(119-157-67-85-169(358)86-68-157)329-238(391)174(54-37-101-294-271(281)282)315-228(381)147(15)307-243(396)185(112-142(7)8)326-252(405)196(126-217(377)378)334-242(395)180(94-98-215(373)374)316-229(382)149(17)308-258(411)202-59-42-105-349(202)265(418)150(18)309-244(397)195(125-216(375)376)333-241(394)179(93-97-214(371)372)312-209(364)135-304-257(410)201-58-41-107-351(201)269(422)198(121-154-50-31-26-32-51-154)337-253(406)197(127-218(379)380)335-260(413)205-62-45-109-353(205)267(420)181(322-256(409)200(138-354)339-261(414)203-60-43-106-350(203)266(419)172(277)115-155-63-81-167(356)82-64-155)53-34-36-100-293-207(362)131-300-235(388)183(110-140(3)4)325-247(400)189(117-153-48-29-25-30-49-153)314-211(366)134-303-234(387)178(92-96-213(369)370)318-232(385)161-75-79-166(80-76-161)348(21)137-164-130-299-227-223(311-164)225(280)344-276(290)346-227/h24-32,46-51,63-90,128-130,139-151,172-205,219-221,354-360H,22-23,33-45,52-62,91-127,131-138,277H2,1-21H3,(H2,278,361)(H,291,305)(H,292,363)(H,293,362)(H,300,388)(H,301,389)(H,302,386)(H,303,387)(H,304,410)(H,306,390)(H,307,396)(H,308,411)(H,309,397)(H,312,364)(H,313,365)(H,314,366)(H,315,381)(H,316,382)(H,317,384)(H,318,385)(H,319,401)(H,320,399)(H,321,412)(H,322,409)(H,323,417)(H,324,383)(H,325,400)(H,326,405)(H,327,404)(H,328,398)(H,329,391)(H,330,402)(H,331,403)(H,332,392)(H,333,394)(H,334,395)(H,335,413)(H,336,415)(H,337,406)(H,338,393)(H,339,414)(H,340,408)(H,341,407)(H,342,416)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)(H,423,424)(H4,281,282,294)(H4,283,284,295)(H4,285,286,296)(H4,287,288,297)(H4,279,289,298,343,345)(H4,280,290,299,344,346)/t145-,146-,147-,148-,149-,150-,151+,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,219-,220-,221-/m0/s1
Standard InChI Key: NRKOGCMZGDIGQE-IDXZMYIGSA-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: 5919.60 | Molecular Weight (Monoisotopic): 5915.9039 | 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):