ID: ALA5171913

Chembl Id: CHEMBL5171913

PubChem CID: 168270628

Max Phase: Preclinical

Molecular Formula: C199H270N58O49S4

Molecular Weight: 4386.97

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3NC1C2=O)C(=O)NC(=O)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C199H270N58O49S4/c1-6-102(4)158(253-165(273)121(204)39-26-66-219-191(209)210)184(292)244-133(46-22-25-65-202)187(295)255-71-31-51-146(255)182(290)242-131(50-30-70-223-195(217)218)171(279)239-127(45-21-24-64-201)166(274)226-93-155(268)231-135(78-105-53-57-112(260)58-54-105)179(287)254-159(103(5)259)185(293)243-128(47-27-67-220-192(211)212)167(275)227-94-156(269)233-144(100-309-307-75-73-302-197(300)306-199(8-3)120-85-148-160-111(80-107-35-12-16-40-122(107)235-160)96-257(148)186(294)118(120)99-304-190(199)298)169(277)229-95-157(270)234-145(101-310-308-76-74-301-196(299)305-198(7-2)119-84-116-161-134(81-108-36-13-17-41-123(108)236-161)237-162(116)163(271)117(119)98-303-189(198)297)181(289)252-152(265)88-142(232-153(266)89-203)188(296)256-72-32-52-147(256)183(291)250-141(87-151(207)264)178(286)247-138(82-109-90-224-124-42-18-14-37-114(109)124)168(276)228-92-154(267)230-129(48-28-68-221-193(213)214)170(278)251-143(97-258)180(288)248-139(83-110-91-225-125-43-19-15-38-115(110)125)176(284)246-137(79-106-55-59-113(261)60-56-106)175(283)249-140(86-150(206)263)177(285)241-132(61-62-149(205)262)173(281)240-130(49-29-69-222-194(215)216)172(280)245-136(77-104-33-10-9-11-34-104)174(282)238-126(164(208)272)44-20-23-63-200/h9-19,33-38,40-43,53-60,80-81,84-85,90-91,102-103,121,126-133,135-147,158-159,162,224-225,237,258-261H,6-8,20-32,39,44-52,61-79,82-83,86-89,92-101,200-204H2,1-5H3,(H2,205,262)(H2,206,263)(H2,207,264)(H2,208,272)(H,226,274)(H,227,275)(H,228,276)(H,229,277)(H,230,267)(H,231,268)(H,232,266)(H,233,269)(H,234,270)(H,238,282)(H,239,279)(H,240,281)(H,241,285)(H,242,290)(H,243,293)(H,244,292)(H,245,280)(H,246,284)(H,247,286)(H,248,288)(H,249,283)(H,250,291)(H,251,278)(H,253,273)(H,254,287)(H4,209,210,219)(H4,211,212,220)(H4,213,214,221)(H4,215,216,222)(H4,217,218,223)(H,252,265,289)/t102-,103+,121-,126-,127-,128-,129-,130-,131-,132-,133-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,158-,159-,162?,198-,199-/m0/s1

Standard InChI Key:  UMVXQFGEAIVASF-NQKQSBNWSA-N

Alternative Forms

1. Parent:

   

   ALA5171913

   ---

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

Calculated Properties

Molecular Weight: 4386.97

Molecular Weight (Monoisotopic): 4383.9302

AlogP: ┄

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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. Zhou J, Bian X, Kan Z, Cai Z, Jiang Y, Wang Z, Li Y, Shi W, Qian H..  (2022)  In Silico Exploration and Biological Evaluation of Bispecific Peptides Derived from Anti-HER2 Antibodies and Peptide-Camptothecin Conjugates for HER2-Positive Breast Cancer.,  65  (22.0): [PMID:36351049] [10.1021/acs.jmedchem.2c00968]

Source

Source(1):

• Scientific Literature