ID: ALA4594433

Max Phase: Phase

Molecular Formula: C31H30N4O

Molecular Weight: 474.61

Molecule Type: Small molecule

Representations

Synonyms (3): Metarrestin | Ml-246 | ML-246
Synonyms from Alternative Forms(3):

Canonical SMILES:  N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1

Standard InChI:  InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26-

Standard InChI Key:  WSMXAUJFLWRPNT-DIVCQZSQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 474.61

Molecular Weight (Monoisotopic): 474.2420

AlogP: 6.18

#Rotatable Bonds: 5

Polar Surface Area: 66.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.37

CX LogP: 5.85

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.34

References

1. Unpublished dataset, 

2. Frankowski KJ, Patnaik S, Wang C, Southall N, Dutta D, De S, Li D, Dextras C, Lin YH, Bryant-Connah M, Davis D, Wang F, Wachsmuth LM, Shah P, Williams J, Kabir M, Zhu E, Baljinnyam B, Wang A, Xu X, Norton J, Ferrer M, Titus S, Simeonov A, Zheng W, Mathews Griner LA, Jadhav A, Aubé J, Henderson MJ, Rudloff U, Schoenen FJ, Huang S, Marugan JJ..  (2022)  Discovery and Optimization of Pyrrolopyrimidine Derivatives as Selective Disruptors of the Perinucleolar Compartment, a Marker of Tumor Progression toward Metastasis.,  65  (12.0): [PMID:35696646] [10.1021/acs.jmedchem.2c00204]

Source

Source(2):

• Scientific Literature
• Clinical Candidates