N-[(5S)-5-amino-6-[[(4S,7S,10S,13R)-4-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[2-[[2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3,3-dimethyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-7-isobutyl-10-[(1S)-1-methylpropyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-6-oxo-hexyl]-N'-[2-[2-[2-[2-[[(1S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethyl]hexanediamide

ID: ALA4750940

Chembl Id: CHEMBL4750940

PubChem CID: 162652002

Max Phase: Preclinical

Molecular Formula: C132H233N51O29S3

Molecular Weight: 3094.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCCCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C132H233N51O29S3/c1-14-74(6)102-121(208)177-90(60-73(4)5)116(203)180-92(69-214-215-70-93(119(206)182-102)179-106(193)79(133)27-17-18-44-152-96(186)36-15-16-37-97(187)153-53-54-210-55-56-211-57-58-212-68-101(191)181-104(132(11,12)13)122(209)183-67-78(184)61-94(183)120(207)164-63-76-38-40-77(41-39-76)103-75(7)166-71-213-103)118(205)174-87(35-26-52-161-130(150)151)114(201)178-91(62-131(8,9)10)117(204)176-89(59-72(2)3)115(202)175-88(42-43-95(134)185)107(194)165-65-99(189)162-64-98(188)163-66-100(190)167-81(29-20-46-155-124(138)139)108(195)169-83(31-22-48-157-126(142)143)110(197)171-85(33-24-50-159-128(146)147)112(199)173-86(34-25-51-160-129(148)149)113(200)172-84(32-23-49-158-127(144)145)111(198)170-82(30-21-47-156-125(140)141)109(196)168-80(105(135)192)28-19-45-154-123(136)137/h38-41,71-74,78-94,102,104,184H,14-37,42-70,133H2,1-13H3,(H2,134,185)(H2,135,192)(H,152,186)(H,153,187)(H,162,189)(H,163,188)(H,164,207)(H,165,194)(H,167,190)(H,168,196)(H,169,195)(H,170,198)(H,171,197)(H,172,200)(H,173,199)(H,174,205)(H,175,202)(H,176,204)(H,177,208)(H,178,201)(H,179,193)(H,180,203)(H,181,191)(H,182,206)(H4,136,137,154)(H4,138,139,155)(H4,140,141,156)(H4,142,143,157)(H4,144,145,158)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)/t74-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,102-,104+/m0/s1

Standard InChI Key:  NJWUZUVRACVEED-DLQJOOFDSA-N

Alternative Forms

1. Parent:

   

   ALA4750940

   ---

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

Calculated Properties

Molecular Weight: 3094.84

Molecular Weight (Monoisotopic): 3092.7487

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. Yokoo H,Ohoka N,Naito M,Demizu Y.  (2020)  Design and synthesis of peptide-based chimeric molecules to induce degradation of the estrogen and androgen receptors.,  28  (15): [PMID:32631565] [10.1016/j.bmc.2020.115595]

Source

Source(1):

• Scientific Literature