(S)-N-((S)-1-amino-6-(2-((2S,5R,8S,11S,14S)-8,11-bis(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-ylthio)acetamido)-1-oxohexan-2-yl)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-2-(4-(6-azidohexanamido)butanamido)-6-(2-(((2S,5R,8S,11S,14S)-8,11-bis(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)methylthio)acetamido)hexanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

ID: ALA3628613

Chembl Id: CHEMBL3628613

PubChem CID: 122193608

Max Phase: Preclinical

Molecular Formula: C189H265N49O36S2

Molecular Weight: 3863.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCCCCC(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CS[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(N)=O

Standard InChI:  InChI=1S/C189H265N49O36S2/c190-155(245)122(39-7-10-78-202-154(244)111-276-167-166(256)217-129(106-113-69-75-121(240)76-70-113)161(251)213-124(42-13-81-204-187(193)194)157(247)211-126(44-15-83-206-189(197)198)159(249)215-131(163(253)219-167)108-115-66-72-117-36-4-6-38-119(117)104-115)209-165(255)133-45-17-85-221(133)169(258)135-47-19-87-223(135)171(260)137-49-21-89-225(137)173(262)139-51-23-91-227(139)175(264)141-53-25-93-229(141)177(266)143-55-27-95-231(143)179(268)145-57-29-97-233(145)181(270)147-59-31-99-235(147)183(272)149-61-33-101-237(149)185(274)150-62-34-102-238(150)184(273)148-60-32-100-236(148)182(271)146-58-30-98-234(146)180(269)144-56-28-96-232(144)178(267)142-54-26-94-230(142)176(265)140-52-24-92-228(140)174(263)138-50-22-90-226(138)172(261)136-48-20-88-224(136)170(259)134-46-18-86-222(134)168(257)127(208-152(242)64-16-79-200-151(241)63-2-1-9-84-207-220-199)40-8-11-77-201-153(243)110-275-109-132-164(254)216-128(105-112-67-73-120(239)74-68-112)160(250)212-123(41-12-80-203-186(191)192)156(246)210-125(43-14-82-205-188(195)196)158(248)214-130(162(252)218-132)107-114-65-71-116-35-3-5-37-118(116)103-114/h3-6,35-38,65-76,103-104,122-150,167,239-240H,1-2,7-34,39-64,77-102,105-111H2,(H2,190,245)(H,200,241)(H,201,243)(H,202,244)(H,208,242)(H,209,255)(H,210,246)(H,211,247)(H,212,250)(H,213,251)(H,214,248)(H,215,249)(H,216,254)(H,217,256)(H,218,252)(H,219,253)(H4,191,192,203)(H4,193,194,204)(H4,195,196,205)(H4,197,198,206)/t122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,167-/m0/s1

Standard InChI Key:  HWRJPKRFDYQTMY-JMDIYLTGSA-N

Alternative Forms

1. Parent:

   

   ALA3628613

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3863.64

Molecular Weight (Monoisotopic): 3860.9853

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. Nomura W, Aikawa H, Taketomi S, Tanabe M, Mizuguchi T, Tamamura H..  (2015)  Exploration of labeling by near infrared dyes of the polyproline linker for bivalent-type CXCR4 ligands.,  23  (21): [PMID:26453409] [10.1016/j.bmc.2015.09.040]

Source

Source(1):

• Scientific Literature