2N-(3-dimethylaminopropyl)-1-methoxymethyl-4-[1-methoxymethyl-4-(5-methyl-6-oxo-2,3,5,6-tetrahydropyrrolo[4,3,2-de]quinolin-7-ylamino)-1H-2-pyrrolylcarboxamido]-1H-2-pyrrolecarboxamide

ID: ALA69116

Chembl Id: CHEMBL69116

PubChem CID: 44309255

Max Phase: Preclinical

Molecular Formula: C30H38N8O5

Molecular Weight: 590.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCn1cc(NC(=O)c2cc(NC3=CC4=NCCc5cn(C)c(c54)C3=O)cn2COC)cc1C(=O)NCCCN(C)C

Standard InChI:  InChI=1S/C30H38N8O5/c1-35(2)10-6-8-32-29(40)24-12-21(16-37(24)17-42-4)34-30(41)25-11-20(15-38(25)18-43-5)33-23-13-22-26-19(7-9-31-22)14-36(3)27(26)28(23)39/h11-16,33H,6-10,17-18H2,1-5H3,(H,32,40)(H,34,41)

Standard InChI Key:  ZGRCONLVQKNBKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA69116

   N-[5-[3-(dimethylamino)propylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-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: 590.69

Molecular Weight (Monoisotopic): 590.2965

AlogP: 2.31

#Rotatable Bonds: 13

Polar Surface Area: 136.15

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.18

CX Basic pKa: 9.29

CX LogP: 0.62

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 0.03

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