1-Methoxymethyl-4-[(1-methoxymethyl-4-{[1-methoxymethyl-4-(1-methyl-8-oxo-1,3,4,8-tetrahydro-pyrrolo[4,3,2-de]quinolin-7-ylamino)-1H-pyrrole-2-carbonyl]-amino}-1H-pyrrole-2-carbonyl)-amino]-1H-pyrrole-2-carboxylic acid ethyl ester

ID: ALA66818

Chembl Id: CHEMBL66818

PubChem CID: 44309243

Max Phase: Preclinical

Molecular Formula: C34H38N8O8

Molecular Weight: 686.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC4=CC5=NCCc6cn(C)c(c65)C4=O)cn3COC)cn2COC)cn1COC

Standard InChI:  InChI=1S/C34H38N8O8/c1-6-50-34(46)28-11-23(16-42(28)19-49-5)38-33(45)27-10-22(15-41(27)18-48-4)37-32(44)26-9-21(14-40(26)17-47-3)36-25-12-24-29-20(7-8-35-24)13-39(2)30(29)31(25)43/h9-16,36H,6-8,17-19H2,1-5H3,(H,37,44)(H,38,45)

Standard InChI Key:  IPWQOEZJUUGVIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66818

   Ethyl 1-(methoxymethyl)-4-[[1-(methoxymethyl)-4-[[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-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

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: 686.73

Molecular Weight (Monoisotopic): 686.2813

AlogP: 3.46

#Rotatable Bonds: 14

Polar Surface Area: 173.37

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.18

CX Basic pKa: 6.59

CX LogP: 2.31

CX LogD: 2.25

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 0.17

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