ID: ALA4877066

Max Phase: Preclinical

Molecular Formula: C194H307N53O59S2

Molecular Weight: 4390.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C194H307N53O59S2/c1-19-100(10)152(185(297)232-129(75-98(6)7)190(302)247-72-48-58-138(247)191(303)246-71-47-57-137(246)183(295)242-156(107(17)254)188(300)231-128(84-144(201)261)174(286)237-151(99(8)9)184(296)208-87-147(264)217-130(89-248)177(289)229-127(83-143(200)260)176(288)243-157(108(18)255)192(304)245-70-45-55-135(245)158(202)270)238-182(294)136-56-46-69-244(136)148(265)88-209-162(274)120(76-109-49-36-34-37-50-109)223-172(284)124(80-140(197)257)227-173(285)125(81-141(198)258)228-178(290)131(90-249)234-179(291)132(91-250)233-171(283)123(79-112-86-206-95-211-112)226-170(282)122(78-111-85-205-94-210-111)225-168(280)119(74-97(4)5)222-169(281)121(77-110-51-38-35-39-52-110)224-166(278)116(63-66-150(268)269)218-159(271)101(11)212-167(279)118(73-96(2)3)221-164(276)114(54-44-68-207-194(203)204)219-165(277)115(61-64-139(196)256)220-187(299)154(105(15)252)239-160(272)102(12)213-180(292)133-92-307-308-93-134(181(293)230-126(82-142(199)259)175(287)241-153(104(14)251)186(298)214-103(13)161(273)240-155(106(16)253)189(301)236-133)235-163(275)113(53-42-43-67-195)215-146(263)65-62-117(193(305)306)216-145(262)59-40-32-30-28-26-24-22-20-21-23-25-27-29-31-33-41-60-149(266)267/h34-39,49-52,85-86,94-108,113-138,151-157,248-255H,19-33,40-48,53-84,87-93,195H2,1-18H3,(H2,196,256)(H2,197,257)(H2,198,258)(H2,199,259)(H2,200,260)(H2,201,261)(H2,202,270)(H,205,210)(H,206,211)(H,208,296)(H,209,274)(H,212,279)(H,213,292)(H,214,298)(H,215,263)(H,216,262)(H,217,264)(H,218,271)(H,219,277)(H,220,299)(H,221,276)(H,222,281)(H,223,284)(H,224,278)(H,225,280)(H,226,282)(H,227,285)(H,228,290)(H,229,289)(H,230,293)(H,231,300)(H,232,297)(H,233,283)(H,234,291)(H,235,275)(H,236,301)(H,237,286)(H,238,294)(H,239,272)(H,240,273)(H,241,287)(H,242,295)(H,243,288)(H,266,267)(H,268,269)(H,305,306)(H4,203,204,207)/t100-,101-,102-,103-,104+,105+,106+,107+,108+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,151-,152-,153-,154-,155-,156-,157-/m0/s1

Standard InChI Key:  RKBAMGVDUHMLBI-WRKJJXHBSA-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: 4390.04

Molecular Weight (Monoisotopic): 4387.2093

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. Kruse T, Hansen JL, Dahl K, Schäffer L, Sensfuss U, Poulsen C, Schlein M, Hansen AMK, Jeppesen CB, Dornonville de la Cour C, Clausen TR, Johansson E, Fulle S, Skyggebjerg RB, Raun K..  (2021)  Development of Cagrilintide, a Long-Acting Amylin Analogue.,  64  (15.0): [PMID:34288673] [10.1021/acs.jmedchem.1c00565]

Source

Source(1):

• Scientific Literature