2-[4-({[2-({[3,5-bis(2-{[3,5-bis({[1-(5-{[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl)-1H-1,2,3-triazol-4-yl]methoxy})phenyl]formamido}ethoxy)phenyl]methane}sulfonyl)ethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

ID: ALA1099306

Chembl Id: CHEMBL1099306

PubChem CID: 46887015

Max Phase: Preclinical

Molecular Formula: C275H364N60O66S9

Molecular Weight: 5854.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)N[C@H](Cc5ccccc5)C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NCCOc4cc(OCCNC(=O)c5cc(OCc6cn(CCCCCC(=O)N[C@H](Cc7ccccc7)C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](Cc8ccc(O)cc8)NC7=O)nn6)cc(OCc6cn(CCCCCC(=O)N[C@H](Cc7ccccc7)C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](Cc8ccc(O)cc8)NC7=O)nn6)c5)cc(C(=O)NS(=O)(=O)CCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)c4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C275H364N60O66S9/c1-160(340)221(144-336)303-268(386)229-156-406-402-152-225(264(382)295-213(115-172-73-81-187(348)82-74-172)256(374)299-217(125-179-132-283-201-61-33-29-57-197(179)201)260(378)291-205(65-37-41-89-276)248(366)315-241(164(5)344)272(390)311-229)307-252(370)209(111-168-49-17-9-18-50-168)287-233(352)69-25-13-45-96-332-136-183(319-324-332)148-398-193-119-176(120-194(130-193)399-149-184-137-333(325-320-184)97-46-14-26-70-234(353)288-210(112-169-51-19-10-20-52-169)253(371)308-226-153-403-407-157-230(269(387)304-222(145-337)161(2)341)312-273(391)242(165(6)345)316-249(367)206(66-38-42-90-277)292-261(379)218(126-180-133-284-202-62-34-30-58-198(180)202)300-257(375)214(296-265(226)383)116-173-75-83-188(349)84-76-173)245(363)281-93-108-396-191-123-178(247(365)323-410(394,395)110-95-280-237(356)140-328-100-102-329(141-238(357)358)104-106-331(143-240(361)362)107-105-330(103-101-328)142-239(359)360)124-192(129-191)397-109-94-282-246(364)177-121-195(400-150-185-138-334(326-321-185)98-47-15-27-71-235(354)289-211(113-170-53-21-11-22-54-170)254(372)309-227-154-404-408-158-231(270(388)305-223(146-338)162(3)342)313-274(392)243(166(7)346)317-250(368)207(67-39-43-91-278)293-262(380)219(127-181-134-285-203-63-35-31-59-199(181)203)301-258(376)215(297-266(227)384)117-174-77-85-189(350)86-78-174)131-196(122-177)401-151-186-139-335(327-322-186)99-48-16-28-72-236(355)290-212(114-171-55-23-12-24-56-171)255(373)310-228-155-405-409-159-232(271(389)306-224(147-339)163(4)343)314-275(393)244(167(8)347)318-251(369)208(68-40-44-92-279)294-263(381)220(128-182-135-286-204-64-36-32-60-200(182)204)302-259(377)216(298-267(228)385)118-175-79-87-190(351)88-80-175/h9-12,17-24,29-36,49-64,73-88,119-124,129-139,160-167,205-232,241-244,283-286,336-351H,13-16,25-28,37-48,65-72,89-118,125-128,140-159,276-279H2,1-8H3,(H,280,356)(H,281,363)(H,282,364)(H,287,352)(H,288,353)(H,289,354)(H,290,355)(H,291,378)(H,292,379)(H,293,380)(H,294,381)(H,295,382)(H,296,383)(H,297,384)(H,298,385)(H,299,374)(H,300,375)(H,301,376)(H,302,377)(H,303,386)(H,304,387)(H,305,388)(H,306,389)(H,307,370)(H,308,371)(H,309,372)(H,310,373)(H,311,390)(H,312,391)(H,313,392)(H,314,393)(H,315,366)(H,316,367)(H,317,368)(H,318,369)(H,323,365)(H,357,358)(H,359,360)(H,361,362)/t160-,161-,162-,163-,164-,165-,166-,167-,205+,206+,207+,208+,209-,210-,211-,212-,213+,214+,215+,216+,217-,218-,219-,220-,221-,222-,223-,224-,225+,226+,227+,228+,229+,230+,231+,232+,241+,242+,243+,244+/m1/s1

Standard InChI Key:  UHBKNMMOFHSNFW-MIMMDTQKSA-N

Alternative Forms

1. Parent:

   

   ALA1099306

   2-[4-[2-[2-[[3,5-bis[2-[[3,5-bis[[1-[6-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 5854.89

Molecular Weight (Monoisotopic): 5850.4458

AlogP: ┄

#Rotatable Bonds: ┄

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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. Yim CB, Dijkgraaf I, Merkx R, Versluis C, Eek A, Mulder GE, Rijkers DT, Boerman OC, Liskamp RM..  (2010)  Synthesis of DOTA-conjugated multimeric [Tyr3]octreotide peptides via a combination of Cu(I)-catalyzed "click" cycloaddition and thio acid/sulfonyl azide "sulfo-click" amidation and their in vivo evaluation.,  53  (10): [PMID:20411957] [10.1021/jm100246m]

Source

Source(1):

• Scientific Literature