ID: ALA4795037

Max Phase: Preclinical

Molecular Formula: C183H275N55O51S2

Molecular Weight: 4125.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C183H275N55O51S2/c1-90(2)71-121(162(272)212-113(32-20-66-202-182(194)195)156(266)228-128(79-102-84-198-89-206-102)167(277)226-126(77-100-43-51-106(244)52-44-100)164(274)221-122(72-91(3)4)163(273)229-130(81-140(188)247)169(279)234-134(88-291)172(282)223-123(73-92(5)6)170(280)235-146(96(10)240)176(286)218-114(33-21-67-203-183(196)197)153(263)214-115(53-57-138(186)245)157(267)211-111(30-18-64-200-180(190)191)154(264)220-120(147(189)257)74-97-37-45-103(241)46-38-97)222-171(281)133(87-290)233-149(259)94(8)207-160(270)124(75-98-39-47-104(242)48-40-98)225-165(275)125(76-99-41-49-105(243)50-42-99)224-155(265)112(31-19-65-201-181(192)193)213-168(278)129(80-139(187)246)230-166(276)127(78-101-83-204-108-26-12-11-25-107(101)108)227-159(269)117(55-59-143(251)252)215-158(268)118(56-60-144(253)254)217-175(285)137-36-24-70-238(137)179(289)132(86-239)232-148(258)93(7)208-161(271)131(82-145(255)256)231-152(262)110(27-13-15-61-184)210-141(248)85-205-173(283)135-34-22-68-236(135)177(287)95(9)209-151(261)116(54-58-142(249)250)216-174(284)136-35-23-69-237(136)178(288)119(28-14-16-62-185)219-150(260)109-29-17-63-199-109/h11-12,25-26,37-52,83-84,89-96,109-137,146,199,204,239-244,290-291H,13-24,27-36,53-82,85-88,184-185H2,1-10H3,(H2,186,245)(H2,187,246)(H2,188,247)(H2,189,257)(H,198,206)(H,205,283)(H,207,270)(H,208,271)(H,209,261)(H,210,248)(H,211,267)(H,212,272)(H,213,278)(H,214,263)(H,215,268)(H,216,284)(H,217,285)(H,218,286)(H,219,260)(H,220,264)(H,221,274)(H,222,281)(H,223,282)(H,224,265)(H,225,275)(H,226,277)(H,227,269)(H,228,266)(H,229,273)(H,230,276)(H,231,262)(H,232,258)(H,233,259)(H,234,279)(H,235,280)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,190,191,200)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t93-,94-,95-,96+,109-,110-,111-,112-,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-,146-/m0/s1

Standard InChI Key:  HILKFRINKSBFFB-RNCWAJBISA-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: 4125.68

Molecular Weight (Monoisotopic): 4123.0057

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. Lear S,Pflimlin E,Zhou Z,Huang D,Weng S,Nguyen-Tran V,Joseph SB,Roller S,Peterson S,Li J,Tremblay M,Schultz PG,Shen W.  (2020)  Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity.,  63  (17.0): [PMID:32844654] [10.1021/acs.jmedchem.0c00740]

Source

Source(1):

• Scientific Literature