ID: ALA4757910

Max Phase: Preclinical

Molecular Formula: C228H350N60O67S2

Molecular Weight: 5067.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)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]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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](Cc1c[nH]c2ccccc12)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/C228H350N60O67S2/c1-124(2)102-156(205(331)262-147(48-35-87-250-227(238)239)199(325)279-163(110-136-116-242-123-254-136)210(336)277-161(108-134-61-69-140(294)70-62-134)207(333)272-157(103-125(3)4)206(332)280-165(112-176(232)297)212(338)278-162(109-135-115-252-142-41-26-25-40-141(135)142)209(335)274-158(104-126(5)6)214(340)285-189(130(10)290)220(346)268-148(49-36-88-251-228(240)241)196(322)264-149(71-75-174(230)295)200(326)261-145(46-33-85-248-225(234)235)197(323)270-155(190(233)316)105-131-55-63-137(291)64-56-131)273-213(339)167(114-188(314)315)271-191(317)127(7)255-203(329)159(106-132-57-65-138(292)66-58-132)276-208(334)160(107-133-59-67-139(293)68-60-133)275-198(324)146(47-34-86-249-226(236)237)263-211(337)164(111-175(231)296)281-216(342)170-120-357-122-182(303)258-144(193(319)247-90-97-355-101-99-353-95-80-178(299)246-89-96-354-100-98-352-94-79-177(298)244-82-30-28-43-154(224(350)351)259-179(300)53-23-21-19-17-15-13-11-12-14-16-18-20-22-24-54-183(304)305)45-32-84-245-181(302)121-356-119-169(215(341)282-166(113-187(312)313)204(330)256-128(8)192(318)283-168(118-289)223(349)288-93-39-52-173(288)219(345)267-152(74-78-186(310)311)201(327)265-151(202(328)284-170)73-77-185(308)309)260-180(301)117-253-217(343)171-50-37-91-286(171)221(347)129(9)257-195(321)150(72-76-184(306)307)266-218(344)172-51-38-92-287(172)222(348)153(42-27-29-81-229)269-194(320)143-44-31-83-243-143/h25-26,40-41,55-70,115-116,123-130,143-173,189,243,252,289-294H,11-24,27-39,42-54,71-114,117-122,229H2,1-10H3,(H2,230,295)(H2,231,296)(H2,232,297)(H2,233,316)(H,242,254)(H,244,298)(H,245,302)(H,246,299)(H,247,319)(H,253,343)(H,255,329)(H,256,330)(H,257,321)(H,258,303)(H,259,300)(H,260,301)(H,261,326)(H,262,331)(H,263,337)(H,264,322)(H,265,327)(H,266,344)(H,267,345)(H,268,346)(H,269,320)(H,270,323)(H,271,317)(H,272,333)(H,273,339)(H,274,335)(H,275,324)(H,276,334)(H,277,336)(H,278,338)(H,279,325)(H,280,332)(H,281,342)(H,282,341)(H,283,318)(H,284,328)(H,285,340)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,350,351)(H4,234,235,248)(H4,236,237,249)(H4,238,239,250)(H4,240,241,251)/t127-,128-,129-,130+,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171-,172-,173-,189-/m0/s1

Standard InChI Key:  DUVBWWDSOUTRPI-PMHDAHMPSA-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: 5067.79

Molecular Weight (Monoisotopic): 5064.5266

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