ID: ALA5219454

Max Phase: Preclinical

Molecular Formula: C207H318N56O65

Molecular Weight: 4631.15

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(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/C207H318N56O65/c1-14-16-17-18-19-20-21-22-23-24-25-26-30-55-157(279)231-130(205(327)328)66-70-156(278)220-73-36-34-48-124(235-194(316)147(103-269)255-198(320)166(107(7)8)257-191(313)141(91-165(290)291)247-186(308)138(88-155(213)277)249-201(323)169(112(13)271)259-190(312)135(84-115-58-62-119(273)63-59-115)248-200(322)168(111(12)270)256-160(282)96-226-173(295)127(64-68-152(210)274)237-192(314)144(100-266)251-172(294)121(209)86-117-93-219-104-228-117)178(300)241-133(83-114-56-60-118(272)61-57-114)184(306)239-132(81-106(5)6)183(305)246-140(90-164(288)289)188(310)253-145(101-267)193(315)236-126(50-38-75-222-207(217)218)177(299)233-125(49-37-74-221-206(215)216)176(298)230-109(10)171(293)232-128(65-69-153(211)275)180(302)245-139(89-163(286)287)187(309)242-134(82-113-43-28-27-29-44-113)189(311)258-167(108(9)15-2)199(321)238-129(67-71-162(284)285)181(303)243-136(85-116-92-223-122-46-32-31-45-120(116)122)185(307)240-131(80-105(3)4)182(304)234-123(47-33-35-72-208)179(301)244-137(87-154(212)276)174(296)225-94-158(280)224-97-161(283)260-76-39-51-148(260)196(318)254-146(102-268)195(317)252-143(99-265)175(297)227-95-159(281)229-110(11)202(324)262-78-41-53-150(262)204(326)263-79-42-54-151(263)203(325)261-77-40-52-149(261)197(319)250-142(98-264)170(214)292/h27-29,31-32,43-46,56-63,92-93,104-112,121,123-151,166-169,223,264-273H,14-26,30,33-42,47-55,64-91,94-103,208-209H2,1-13H3,(H2,210,274)(H2,211,275)(H2,212,276)(H2,213,277)(H2,214,292)(H,219,228)(H,220,278)(H,224,280)(H,225,296)(H,226,295)(H,227,297)(H,229,281)(H,230,298)(H,231,279)(H,232,293)(H,233,299)(H,234,304)(H,235,316)(H,236,315)(H,237,314)(H,238,321)(H,239,306)(H,240,307)(H,241,300)(H,242,309)(H,243,303)(H,244,301)(H,245,302)(H,246,305)(H,247,308)(H,248,322)(H,249,323)(H,250,319)(H,251,294)(H,252,317)(H,253,310)(H,254,318)(H,255,320)(H,256,282)(H,257,313)(H,258,311)(H,259,312)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,327,328)(H4,215,216,221)(H4,217,218,222)/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:  NGNNHAHUZWYOIE-JRQCUXSVSA-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: 4631.15

Molecular Weight (Monoisotopic): 4628.3300

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