ID: ALA5285523

Max Phase: Preclinical

Molecular Formula: C195H288N52O56

Molecular Weight: 4256.76

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](CO)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/C195H288N52O56/c1-16-100(9)154(183(294)235-134(88-147(198)256)171(282)227-129(80-99(7)8)174(285)241-155(101(10)17-2)184(295)242-156(106(15)250)185(296)224-126(38-26-72-211-195(205)206)189(300)246-76-30-42-145(246)180(291)222-122(37-25-71-210-194(203)204)162(273)237-139(191(302)303)86-112-52-62-118(255)63-53-112)240-175(286)132(84-111-50-60-117(254)61-51-111)230-170(281)133(87-113-92-207-96-213-113)231-161(272)121(36-24-70-209-193(201)202)221-167(278)128(79-98(5)6)225-159(270)103(12)215-176(287)140(94-248)238-169(280)131(83-110-48-58-116(253)59-49-110)229-168(279)130(82-109-46-56-115(252)57-47-109)228-160(271)120(35-23-69-208-192(199)200)219-157(268)102(11)214-165(276)127(78-97(3)4)226-172(283)136(90-152(264)265)233-164(275)124(65-67-150(260)261)220-158(269)104(13)216-179(290)143-40-28-73-243(143)186(297)105(14)217-166(277)135(89-151(262)263)232-163(274)123(64-66-149(258)259)218-148(257)93-212-178(289)142-39-27-75-245(142)190(301)138(85-107-32-19-18-20-33-107)236-173(284)137(91-153(266)267)234-181(292)146-43-31-77-247(146)188(299)125(34-21-22-68-196)223-177(288)141(95-249)239-182(293)144-41-29-74-244(144)187(298)119(197)81-108-44-54-114(251)55-45-108/h18-20,32-33,44-63,92,96-106,119-146,154-156,248-255H,16-17,21-31,34-43,64-91,93-95,196-197H2,1-15H3,(H2,198,256)(H,207,213)(H,212,289)(H,214,276)(H,215,287)(H,216,290)(H,217,277)(H,218,257)(H,219,268)(H,220,269)(H,221,278)(H,222,291)(H,223,288)(H,224,296)(H,225,270)(H,226,283)(H,227,282)(H,228,271)(H,229,279)(H,230,281)(H,231,272)(H,232,274)(H,233,275)(H,234,292)(H,235,294)(H,236,284)(H,237,273)(H,238,280)(H,239,293)(H,240,286)(H,241,285)(H,242,295)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,302,303)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t100-,101-,102-,103-,104-,105-,106+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,154-,155-,156-/m0/s1

Standard InChI Key:  QSIJWQZILWJPQB-WVKITUBLSA-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: 4256.76

Molecular Weight (Monoisotopic): 4254.1287

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