1-Methoxymethyl-4-(1-methyl-8-oxo-1,3,4,8-tetrahydro-pyrrolo[4,3,2-de]quinolin-7-ylamino)-1H-pyrrole-2-carboxylic acid (3-dimethylamino-propyl)-amide

ID: ALA69092

Chembl Id: CHEMBL69092

PubChem CID: 44309044

Max Phase: Preclinical

Molecular Formula: C23H30N6O3

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCn1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cc1C(=O)NCCCN(C)C

Standard InChI:  InChI=1S/C23H30N6O3/c1-27(2)9-5-7-25-23(31)19-10-16(13-29(19)14-32-4)26-18-11-17-20-15(6-8-24-17)12-28(3)21(20)22(18)30/h10-13,26H,5-9,14H2,1-4H3,(H,25,31)

Standard InChI Key:  CLZJQAQWLLOGMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA69092

   N-[3-(dimethylamino)propyl]-1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxamide

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

Calculated Properties

Molecular Weight: 438.53

Molecular Weight (Monoisotopic): 438.2379

AlogP: 1.65

#Rotatable Bonds: 9

Polar Surface Area: 92.89

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.20

CX Basic pKa: 9.29

CX LogP: 0.24

CX LogD: -1.61

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: 0.21

References

1. Zhao R, Oreski B, William Lown J.  (1996)  Synthesis and biological evaluation of hybrid molecules containing the pyrroloquinoline nucleus and DNA-minor groove binders,  6  (18): [10.1016/0960-894X(96)00395-2]

Source

Source(1):

• Scientific Literature