N1-(4-((2-fluoro-3-((4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl)methyl)phenyl)amino)-4-oxobutyl)-N4-((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)succinamide

ID: ALA5266513

Chembl Id: CHEMBL5266513

Max Phase: Preclinical

Molecular Formula: C52H57FN8O9S

Molecular Weight: 989.14

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCCC(=O)Nc2cccc(Cc3c(C)c4ccc(Oc5ncccn5)cc4oc3=O)c2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C52H57FN8O9S/c1-29-37-18-17-36(69-51-55-22-9-23-56-51)26-41(37)70-50(68)38(29)24-34-10-7-11-39(45(34)53)59-43(64)12-8-21-54-42(63)19-20-44(65)60-47(52(4,5)6)49(67)61-27-35(62)25-40(61)48(66)58-30(2)32-13-15-33(16-14-32)46-31(3)57-28-71-46/h7,9-11,13-18,22-23,26,28,30,35,40,47,62H,8,12,19-21,24-25,27H2,1-6H3,(H,54,63)(H,58,66)(H,59,64)(H,60,65)/t30-,35+,40-,47+/m0/s1

Standard InChI Key:  ORUUBKBQFICKHW-YZYWNRQPSA-N

Alternative Forms

1. Parent:

   

   ALA5266513

   ---

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

Calculated Properties

Molecular Weight: 989.14

Molecular Weight (Monoisotopic): 988.3953

AlogP: 6.83

#Rotatable Bonds: 18

Polar Surface Area: 235.05

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa: 2.65

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 6

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: -0.77

References

1. Wang C, Wang H, Zheng C, Li B, Liu Z, Zhang L, Yuan L, Xu P..  (2023)  Discovery of Coumarin-Based MEK1/2 PROTAC Effective in Human Cancer Cells.,  14  (1.0): [PMID:36655129] [10.1021/acsmedchemlett.2c00446]

Source

Source(1):

• Scientific Literature