ID: ALA5270985

Max Phase: Preclinical

Molecular Formula: C218H315N61O59

Molecular Weight: 4734.29

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](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/C218H315N61O59/c1-17-112(9)171(205(329)265-151(99-163(221)287)194(318)257-146(91-111(7)8)197(321)270-172(113(10)18-2)206(330)271-173(118(15)281)207(331)254-143(42-29-83-237-217(229)230)211(335)278-87-33-46-161(278)202(326)252-138(41-28-82-236-216(227)228)185(309)267-156(213(337)338)97-124-56-70-133(286)71-57-124)269-198(322)149(95-123-54-68-132(285)69-55-123)260-193(317)150(98-126-103-232-108-240-126)261-184(308)137(40-27-81-235-215(225)226)251-190(314)145(90-110(5)6)255-179(303)115(12)241-182(306)135(37-23-25-79-233-181(305)139(72-75-165(289)290)249-180(304)125-58-60-128(61-59-125)274(16)106-127-104-238-176-174(245-127)175(222)272-218(231)273-176)250-191(315)147(93-121-50-64-130(283)65-51-121)259-192(316)148(94-122-52-66-131(284)67-53-122)258-183(307)136(39-26-80-234-214(223)224)247-177(301)114(11)242-188(312)144(89-109(3)4)256-195(319)153(101-169(297)298)263-187(311)141(74-77-167(293)294)248-178(302)116(13)243-201(325)159-44-31-84-275(159)208(332)117(14)244-189(313)152(100-168(295)296)262-186(310)140(73-76-166(291)292)246-164(288)105-239-200(324)158-43-30-86-277(158)212(336)155(96-119-35-20-19-21-36-119)266-196(320)154(102-170(299)300)264-203(327)162-47-34-88-279(162)210(334)142(38-22-24-78-219)253-199(323)157(107-280)268-204(328)160-45-32-85-276(160)209(333)134(220)92-120-48-62-129(282)63-49-120/h19-21,35-36,48-71,103-104,108-118,134-162,171-173,280-286H,17-18,22-34,37-47,72-102,105-107,219-220H2,1-16H3,(H2,221,287)(H,232,240)(H,233,305)(H,239,324)(H,241,306)(H,242,312)(H,243,325)(H,244,313)(H,246,288)(H,247,301)(H,248,302)(H,249,304)(H,250,315)(H,251,314)(H,252,326)(H,253,323)(H,254,331)(H,255,303)(H,256,319)(H,257,318)(H,258,307)(H,259,316)(H,260,317)(H,261,308)(H,262,310)(H,263,311)(H,264,327)(H,265,329)(H,266,320)(H,267,309)(H,268,328)(H,269,322)(H,270,321)(H,271,330)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,337,338)(H4,223,224,234)(H4,225,226,235)(H4,227,228,236)(H4,229,230,237)(H4,222,231,238,272,273)/t112-,113-,114-,115-,116-,117-,118+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,171-,172-,173-/m0/s1

Standard InChI Key:  CKBSFTZJAYRRQQ-USSPWNEHSA-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: 4734.29

Molecular Weight (Monoisotopic): 4731.3524

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