ID: ALA5269640

Max Phase: Preclinical

Molecular Formula: C32H38N14S2

Molecular Weight: 682.89

Representations

Canonical SMILES:  CCn1c(Cn2cc(-c3ccccc3)nn2)nn(CN2CCN(Cn3nc(Cn4cc(-c5ccccc5)nn4)n(CC)c3=S)CC2)c1=S

Standard InChI:  InChI=1S/C32H38N14S2/c1-3-43-29(21-41-19-27(33-37-41)25-11-7-5-8-12-25)35-45(31(43)47)23-39-15-17-40(18-16-39)24-46-32(48)44(4-2)30(36-46)22-42-20-28(34-38-42)26-13-9-6-10-14-26/h5-14,19-20H,3-4,15-18,21-24H2,1-2H3

Standard InChI Key:  ITLNEOSGHAJOIA-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: 682.89

Molecular Weight (Monoisotopic): 682.2845

AlogP: 4.03

#Rotatable Bonds: 12

Polar Surface Area: 113.40

Molecular Species: NEUTRAL

HBA: 16

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.70

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -1.20

References

1. Sanyal S, Amin SA, Banerjee P, Gayen S, Jha T..  (2022)  A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design.,  74  [PMID:36244233] [10.1016/j.bmc.2022.117044]

Source

Source(1):

• Scientific Literature