ID: ALA4778434

Max Phase: Preclinical

Molecular Formula: C29H35NO5

Molecular Weight: 477.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C(\C)C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O

Standard InChI:  InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,31,33,35H,6,16H2,1-5H3/b9-7+,10-8+,20-17+,22-11+/t19-,21-/m1/s1

Standard InChI Key:  HFLOCDQLXUNJMN-PCSBKRIDSA-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: 477.60

Molecular Weight (Monoisotopic): 477.2515

AlogP: 6.42

#Rotatable Bonds: 10

Polar Surface Area: 99.76

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.17

CX Basic pKa:

CX LogP: 6.46

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: 1.75

References

1. Yuan X,Bu H,Zhou J,Yang CY,Zhang H.  (2020)  Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application.,  63  (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249]

2. Song Y, Wang S, Zhao M, Yang X, Yu B..  (2022)  Strategies Targeting Protein Tyrosine Phosphatase SHP2 for Cancer Therapy.,  65  (4.0): [PMID:35157464] [10.1021/acs.jmedchem.1c02008]

3. Tang K, Jia YN, Yu B, Liu HM..  (2020)  Medicinal chemistry strategies for the development of protein tyrosine phosphatase SHP2 inhibitors and PROTAC degraders.,  204  [PMID:32738411] [10.1016/j.ejmech.2020.112657]

Source

Source(1):

• Scientific Literature