ID: ALA5218881

Max Phase: Preclinical

Molecular Formula: C207H319N57O65

Molecular Weight: 4646.16

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)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](CC(N)=O)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/C207H319N57O65/c1-12-14-15-16-17-18-19-20-21-22-23-24-28-56-157(280)232-131(205(328)329)67-71-156(279)221-75-36-33-49-125(236-184(307)133(84-114-57-61-118(273)62-58-114)242-178(301)124(48-32-35-74-209)237-194(317)147(104-270)256-198(321)166(107(5)6)258-191(314)141(92-165(291)292)248-186(309)138(89-155(214)278)250-201(324)169(112(11)272)260-190(313)135(85-115-59-63-119(274)64-60-115)249-200(323)168(111(10)271)257-160(283)97-227-173(296)128(65-69-152(211)275)239-192(315)144(101-267)252-172(295)121(210)87-117-94-220-105-229-117)180(303)246-140(91-164(289)290)188(311)254-145(102-268)193(316)238-127(51-38-77-223-207(218)219)177(300)234-126(50-37-76-222-206(216)217)176(299)231-109(8)171(294)233-129(66-70-153(212)276)181(304)247-139(90-163(287)288)187(310)243-134(83-113-43-26-25-27-44-113)189(312)259-167(108(7)13-2)199(322)240-130(68-72-162(285)286)182(305)244-136(86-116-93-224-122-46-30-29-45-120(116)122)185(308)241-132(82-106(3)4)183(306)235-123(47-31-34-73-208)179(302)245-137(88-154(213)277)174(297)226-95-158(281)225-98-161(284)261-78-39-52-148(261)196(319)255-146(103-269)195(318)253-143(100-266)175(298)228-96-159(282)230-110(9)202(325)263-80-41-54-150(263)204(327)264-81-42-55-151(264)203(326)262-79-40-53-149(262)197(320)251-142(99-265)170(215)293/h25-27,29-30,43-46,57-64,93-94,105-112,121,123-151,166-169,224,265-274H,12-24,28,31-42,47-56,65-92,95-104,208-210H2,1-11H3,(H2,211,275)(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,293)(H,220,229)(H,221,279)(H,225,281)(H,226,297)(H,227,296)(H,228,298)(H,230,282)(H,231,299)(H,232,280)(H,233,294)(H,234,300)(H,235,306)(H,236,307)(H,237,317)(H,238,316)(H,239,315)(H,240,322)(H,241,308)(H,242,301)(H,243,310)(H,244,305)(H,245,302)(H,246,303)(H,247,304)(H,248,309)(H,249,323)(H,250,324)(H,251,320)(H,252,295)(H,253,318)(H,254,311)(H,255,319)(H,256,321)(H,257,283)(H,258,314)(H,259,312)(H,260,313)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,328,329)(H4,216,217,222)(H4,218,219,223)/t108-,109-,110-,111+,112+,121-,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-,151-,166-,167-,168-,169-/m0/s1

Standard InChI Key:  UWEJYARXEQDRHW-BHABUTBNSA-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: 4646.16

Molecular Weight (Monoisotopic): 4643.3409

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. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

Source

Source(1):

• Scientific Literature