ID: ALA332748

Max Phase: Preclinical

Molecular Formula: C25H42Cl2N8O7S

Molecular Weight: 572.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[N+](CC)(CC)CC.Cn1cc(NC(=O)c2cc(NC(=O)C(Cl)Cl)cn2C)cc1C(=O)NCCC(=N)N.O=S(=O)([O-])O

Standard InChI:  InChI=1S/C17H21Cl2N7O3.C8H20N.H2O4S/c1-25-7-9(5-11(25)15(27)22-4-3-13(20)21)23-16(28)12-6-10(8-26(12)2)24-17(29)14(18)19;1-5-9(6-2,7-3)8-4;1-5(2,3)4/h5-8,14H,3-4H2,1-2H3,(H3,20,21)(H,22,27)(H,23,28)(H,24,29);5-8H2,1-4H3;(H2,1,2,3,4)/q;+1;/p-1

Standard InChI Key:  PUVMTAQBPHSWPD-UHFFFAOYSA-M

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: 572.56

Molecular Weight (Monoisotopic): 571.2673

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Krowicki K, Balzarini J, De Clercq E, Newman RA, Lown JW..  (1988)  Novel DNA groove binding alkylators: design, synthesis, and biological evaluation.,  31  (2): [PMID:2828620] [10.1021/jm00397a012]

Source

Source(1):

• Scientific Literature