ID: ALA5270700

Max Phase: Preclinical

Molecular Formula: C25H35N7O3S

Molecular Weight: 513.67

Representations

Canonical SMILES:  CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(S(C)(=O)=O)CC3)n2)c1

Standard InChI:  InChI=1S/C25H35N7O3S/c1-17-23(22-18(2)30-35-19(22)3)28-24(21-8-6-7-20(15-21)16-27-10-9-26-4)29-25(17)31-11-13-32(14-12-31)36(5,33)34/h6-8,15,26-27H,9-14,16H2,1-5H3

Standard InChI Key:  CYZHHOGHUDZNRR-UHFFFAOYSA-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: 513.67

Molecular Weight (Monoisotopic): 513.2522

AlogP: 2.11

#Rotatable Bonds: 9

Polar Surface Area: 116.49

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 2.48

CX LogD: 0.28

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.49

References

1. Zhang Z, Guo Z, Xu X, Cao D, Yang H, Li Y, Shi Q, Du Z, Guo X, Wang X, Chen D, Zhang Y, Chen L, Zhou K, Li J, Geng M, Huang X, Xiong B..  (2021)  Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.,  64  (22.0): [PMID:34781683] [10.1021/acs.jmedchem.1c01308]

Source

Source(1):

• Scientific Literature