ID: ALA4854481

Max Phase: Preclinical

Molecular Formula: C31H39N7O3S

Molecular Weight: 589.77

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1

Standard InChI:  InChI=1S/C31H39N7O3S/c1-4-27(39)36-16-18-37(19-17-36)28-25-20-26(42-29(25)33-31(32-28)41-21-24-6-5-11-35(24)3)22-7-9-23(10-8-22)30(40)38-14-12-34(2)13-15-38/h4,7-10,20,24H,1,5-6,11-19,21H2,2-3H3/t24-/m1/s1

Standard InChI Key:  JIDIMKHRHCWLET-XMMPIXPASA-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: 589.77

Molecular Weight (Monoisotopic): 589.2835

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 85.35

Molecular Species: BASE

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.62

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.39

Np Likeness Score: -1.07

References

1. Li Y, Yang G, Zhang J, Tang P, Yang C, Wang G, Chen J, Liu J, Zhang L, Ouyang L..  (2021)  Discovery, Synthesis, and Evaluation of Highly Selective Vascular Endothelial Growth Factor Receptor 3 (VEGFR3) Inhibitor for the Potential Treatment of Metastatic Triple-Negative Breast Cancer.,  64  (16.0): [PMID:34351741] [10.1021/acs.jmedchem.1c00678]

Source

Source(1):

• Scientific Literature