ID: ALA5276366

Max Phase: Preclinical

Molecular Formula: C52H58N8O9S

Molecular Weight: 971.15

Representations

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)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C52H58N8O9S/c1-30-39-18-17-38(68-51-54-22-9-23-55-51)27-42(39)69-50(67)40(30)25-33-10-7-11-36(24-33)58-44(63)12-8-21-53-43(62)19-20-45(64)59-47(52(4,5)6)49(66)60-28-37(61)26-41(60)48(65)57-31(2)34-13-15-35(16-14-34)46-32(3)56-29-70-46/h7,9-11,13-18,22-24,27,29,31,37,41,47,61H,8,12,19-21,25-26,28H2,1-6H3,(H,53,62)(H,57,65)(H,58,63)(H,59,64)/t31-,37+,41-,47+/m0/s1

Standard InChI Key:  XFWUEFJLWRQESX-GANDGMNLSA-N

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

Properties

Molecular Weight: 971.15

Molecular Weight (Monoisotopic): 970.4047

AlogP: 6.69

#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: 12.47

CX Basic pKa: 2.65

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.04

Np Likeness Score: -0.72

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