ID: ALA5176354

Max Phase: Preclinical

Molecular Formula: C213H295N47O57S7

Molecular Weight: 4650.44

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)CCc3cn(CCOCCOCCOCCOCCOCCC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc5cccc7ccccc57)NC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(N)=O)CSCCC6=O)nn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C213H295N47O57S7/c1-9-10-38-141-186(287)241-157(182(214)283)110-319-89-64-171(269)248-116-250-120-251(117-248)175(273)68-93-323-114-161(200(301)231-147(95-125-30-12-11-13-31-125)189(290)222-122(2)184(285)229-146(58-61-178(277)278)207(308)256-73-26-45-165(256)203(304)235-148(190(291)226-141)96-126-48-53-133(264)54-49-126)243-191(292)149(97-127-50-55-134(265)56-51-127)236-202(303)164-44-25-72-255(164)206(307)145(230-187(288)143(57-60-177(275)276)228-201(302)163-43-27-74-257(163)208(309)155(104-213(5,6)7)239-198(299)159(223-124(4)263)112-321-91-66-173(250)271)42-21-22-70-218-169(267)59-52-132-107-254(247-246-132)77-79-314-81-83-316-85-87-317-86-84-315-82-80-313-78-62-170(268)224-162-115-324-94-69-176(274)253-119-249-118-252(121-253)174(272)67-92-322-113-160(244-196(297)154(103-180(281)282)234-192(293)150(237-204(305)166-46-28-75-258(166)209(162)310)98-129-34-24-33-128-32-14-15-35-136(128)129)199(300)227-144(63-88-318-8)188(289)225-142(41-20-23-71-219-212(216)217)185(286)233-153(102-179(279)280)195(296)232-151(99-130-105-220-139-39-18-16-36-137(130)139)193(294)240-156(109-261)197(298)245-181(123(3)262)211(312)259-76-29-47-167(259)210(311)260-108-135(266)101-168(260)205(306)238-152(100-131-106-221-140-40-19-17-37-138(131)140)194(295)242-158(183(215)284)111-320-90-65-172(249)270/h11-19,24,30-37,39-40,48-51,53-56,105-107,122-123,135,141-168,181,220-221,261-262,264-266H,9-10,20-23,25-29,38,41-47,52,57-104,108-121H2,1-8H3,(H2,214,283)(H2,215,284)(H,218,267)(H,222,290)(H,223,263)(H,224,268)(H,225,289)(H,226,291)(H,227,300)(H,228,302)(H,229,285)(H,230,288)(H,231,301)(H,232,296)(H,233,286)(H,234,293)(H,235,304)(H,236,303)(H,237,305)(H,238,306)(H,239,299)(H,240,294)(H,241,287)(H,242,295)(H,243,292)(H,244,297)(H,245,298)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H4,216,217,219)/t122-,123+,135+,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153-,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,181-/m0/s1

Standard InChI Key:  JSHLYRKVAIQTQB-QPMFCGJUSA-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: 4650.44

Molecular Weight (Monoisotopic): 4646.9675

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. Upadhyaya P, Kristensson J, Lahdenranta J, Repash E, Ma J, Kublin J, Mudd GE, Luus L, Jeffrey P, Hurov K, McDonnell K, Keen N..  (2022)  Discovery and Optimization of a Synthetic Class of Nectin-4-Targeted CD137 Agonists for Immuno-oncology.,  65  (14.0): [PMID:35819182] [10.1021/acs.jmedchem.2c00505]

Source

Source(1):

• Scientific Literature