ID: ALA198958

Max Phase: Preclinical

Molecular Formula: C27H22N4O5

Molecular Weight: 482.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1

Standard InChI:  InChI=1S/C27H22N4O5/c1-3-4-11-36-27(35)21-12-17-15-7-5-6-8-18(15)29-23(17)25(31-21)19-10-9-16-22(33)13-20(28-14(2)32)26(34)24(16)30-19/h5-10,12-13,29H,3-4,11H2,1-2H3,(H,28,32)

Standard InChI Key:  ZEVIMNJYENWSLC-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: 482.50

Molecular Weight (Monoisotopic): 482.1590

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 0.51

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 0.19

References

1. Hassani M, Cai W, Holley DC, Lineswala JP, Maharjan BR, Ebrahimian GR, Seradj H, Stocksdale MG, Mohammadi F, Marvin CC, Gerdes JM, Beall HD, Behforouz M..  (2005)  Novel lavendamycin analogues as antitumor agents: synthesis, in vitro cytotoxicity, structure-metabolism, and computational molecular modeling studies with NAD(P)H:quinone oxidoreductase 1.,  48  (24): [PMID:16302813] [10.1021/jm050758z]

Source

Source(1):

• Scientific Literature