ID: ALA420202

Max Phase: Preclinical

Molecular Formula: C22H34Cl2N10O4

Molecular Weight: 500.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cn1cc(NC(=O)CCC(=O)Nc2cc(C(=O)NCCC(=N)N)n(C)c2)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C22H32N10O4.2ClH/c1-31-11-13(9-15(31)21(35)27-7-5-17(23)24)29-19(33)3-4-20(34)30-14-10-16(32(2)12-14)22(36)28-8-6-18(25)26;;/h9-12H,3-8H2,1-2H3,(H3,23,24)(H3,25,26)(H,27,35)(H,28,36)(H,29,33)(H,30,34);2*1H

Standard InChI Key:  YUVHRXGQNUKVHP-UHFFFAOYSA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 500.56

Molecular Weight (Monoisotopic): 500.2608

AlogP: -0.17

#Rotatable Bonds: 13

Polar Surface Area: 226.00

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.32

CX Basic pKa: 12.77

CX LogP: -3.39

CX LogD: -7.81

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.55

References

1. Lown JW, Krowicki K, Balzarini J, Newman RA, De Clercq E..  (1989)  Novel linked antiviral and antitumor agents related to netropsin and distamycin: synthesis and biological evaluation.,  32  (10): [PMID:2552118] [10.1021/jm00130a024]

Source

Source(1):

• Scientific Literature