ID: ALA4127525

Max Phase: Preclinical

Molecular Formula: C210H334N54O61

Molecular Weight: 4591.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C210H334N54O61/c1-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-39-70-161(276)233-139(207(323)324)74-80-160(275)222-86-49-45-64-132(235-184(300)135(72-78-158(216)273)239-181(297)131(63-44-48-85-213)238-196(312)150(109-267)253-190(306)142(94-115(7)8)245-193(309)147(100-169(287)288)249-197(313)152(111-269)255-203(319)172(121(14)271)259-195(311)144(96-123-57-37-34-38-58-123)250-202(318)171(120(13)270)257-164(279)105-227-177(293)134(71-77-157(215)272)256-208(325)210(15,16)260-176(292)127(214)98-125-102-221-112-229-125)183(299)248-146(99-168(285)286)192(308)241-137(75-81-166(281)282)186(302)240-136(73-79-159(217)274)185(301)236-133(65-50-87-223-209(219)220)180(296)232-118(11)175(291)234-130(62-43-47-84-212)182(298)243-141(93-114(5)6)189(305)246-143(95-122-55-35-33-36-56-122)194(310)258-170(116(9)18-2)201(317)242-138(76-82-167(283)284)187(303)247-145(97-124-101-224-128-60-41-40-59-126(124)128)191(307)244-140(92-113(3)4)188(304)237-129(61-42-46-83-211)179(295)231-117(10)174(290)226-103-162(277)225-106-165(280)261-88-51-66-153(261)199(315)254-151(110-268)198(314)252-149(108-266)178(294)228-104-163(278)230-119(12)204(320)263-90-53-68-155(263)206(322)264-91-54-69-156(264)205(321)262-89-52-67-154(262)200(316)251-148(107-265)173(218)289/h33-38,40-41,55-60,101-102,112-121,127,129-156,170-172,224,265-271H,17-32,39,42-54,61-100,103-111,211-214H2,1-16H3,(H2,215,272)(H2,216,273)(H2,217,274)(H2,218,289)(H,221,229)(H,222,275)(H,225,277)(H,226,290)(H,227,293)(H,228,294)(H,230,278)(H,231,295)(H,232,296)(H,233,276)(H,234,291)(H,235,300)(H,236,301)(H,237,304)(H,238,312)(H,239,297)(H,240,302)(H,241,308)(H,242,317)(H,243,298)(H,244,307)(H,245,309)(H,246,305)(H,247,303)(H,248,299)(H,249,313)(H,250,318)(H,251,316)(H,252,314)(H,253,306)(H,254,315)(H,255,319)(H,256,325)(H,257,279)(H,258,310)(H,259,311)(H,260,292)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,323,324)(H4,219,220,223)/t116-,117-,118-,119-,120+,121+,127-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,170-,171-,172-/m0/s1

Standard InChI Key:  CGBDFTCMKGDULZ-PRJMTVGKSA-N

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

Properties

Molecular Weight: 4591.30

Molecular Weight (Monoisotopic): 4588.4693

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. Evers A, Bossart M, Pfeiffer-Marek S, Elvert R, Schreuder H, Kurz M, Stengelin S, Lorenz M, Herling A, Konkar A, Lukasczyk U, Pfenninger A, Lorenz K, Haack T, Kadereit D, Wagner M..  (2018)  Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations.,  61  (13): [PMID:29879354] [10.1021/acs.jmedchem.8b00292]

Source

Source(1):

• Scientific Literature