ID: ALA5271459

Max Phase: Preclinical

Molecular Formula: C238H335N69O63

Molecular Weight: 5170.72

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)[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)[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/C238H335N69O63/c1-18-121(9)185(224(361)290-164(106-176(240)315)213(350)282-159(98-120(7)8)216(353)295-186(122(10)19-2)225(362)296-187(127(15)309)226(363)279-156(43-30-90-259-236(249)250)230(367)306-94-34-47-174(306)221(358)277-150(42-29-89-258-235(247)248)204(341)292-169(232(369)370)104-133-57-75-145(314)76-58-133)294-217(354)162(102-132-55-73-144(313)74-56-132)285-212(349)163(105-136-110-253-117-263-136)286-203(340)149(41-28-88-257-234(245)246)276-209(346)158(97-119(5)6)280-196(333)124(12)264-201(338)147(38-23-25-85-254-199(336)151(77-81-178(317)318)273-197(334)134-59-63-139(64-60-134)301(16)114-137-111-260-192-188(268-137)190(241)297-237(251)299-192)275-210(347)160(100-130-51-69-142(311)70-52-130)284-211(348)161(101-131-53-71-143(312)72-54-131)283-202(339)148(40-27-87-256-233(243)244)271-194(331)123(11)265-207(344)157(96-118(3)4)281-214(351)166(108-183(327)328)288-206(343)154(80-84-181(323)324)272-195(332)125(13)266-220(357)172-45-32-91-303(172)227(364)126(14)267-208(345)165(107-182(325)326)287-205(342)153(79-83-180(321)322)270-177(316)113-262-219(356)171-44-31-93-305(171)231(368)168(103-128-36-21-20-22-37-128)291-215(352)167(109-184(329)330)289-222(359)175-48-35-95-307(175)229(366)155(278-218(355)170(116-308)293-223(360)173-46-33-92-304(173)228(365)146(239)99-129-49-67-141(310)68-50-129)39-24-26-86-255-200(337)152(78-82-179(319)320)274-198(335)135-61-65-140(66-62-135)302(17)115-138-112-261-193-189(269-138)191(242)298-238(252)300-193/h20-22,36-37,49-76,110-112,117-127,146-175,185-187,308-314H,18-19,23-35,38-48,77-109,113-116,239H2,1-17H3,(H2,240,315)(H,253,263)(H,254,336)(H,255,337)(H,262,356)(H,264,338)(H,265,344)(H,266,357)(H,267,345)(H,270,316)(H,271,331)(H,272,332)(H,273,334)(H,274,335)(H,275,347)(H,276,346)(H,277,358)(H,278,355)(H,279,363)(H,280,333)(H,281,351)(H,282,350)(H,283,339)(H,284,348)(H,285,349)(H,286,340)(H,287,342)(H,288,343)(H,289,359)(H,290,361)(H,291,352)(H,292,341)(H,293,360)(H,294,354)(H,295,353)(H,296,362)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,369,370)(H4,243,244,256)(H4,245,246,257)(H4,247,248,258)(H4,249,250,259)(H4,241,251,260,297,299)(H4,242,252,261,298,300)/t121-,122-,123-,124-,125-,126-,127+,146-,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-,185-,186-,187-/m0/s1

Standard InChI Key:  SCIAWNGFHAHURZ-FEKJOIAMSA-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: 5170.72

Molecular Weight (Monoisotopic): 5167.5131

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