ID: ALA3350566

Max Phase: Preclinical

Molecular Formula: C28H22N2O9

Molecular Weight: 530.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@H](OC=O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO

Standard InChI:  InChI=1S/C28H22N2O9/c1-36-24-16(10-31)38-26(23(33)25(24)37-11-32)30-15-9-5-3-7-13(15)18-20-19(27(34)39-28(20)35)17-12-6-2-4-8-14(12)29-21(17)22(18)30/h2-9,11,16,23-26,29,31,33H,10H2,1H3/t16-,23-,24-,25-,26-/m1/s1

Standard InChI Key:  QFFFJGCDBNZSHF-CNFVFWEUSA-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: 530.49

Molecular Weight (Monoisotopic): 530.1325

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 149.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: 1.18

References

1. Moreau P, Anizon F, Sancelme M, Prudhomme M, Bailly C, Carrasco C, Ollier M, Sevère D, Riou JF, Fabbro D, Meyer T, Aubertin AM..  (1998)  Syntheses and biological evaluation of indolocarbazoles, analogues of rebeccamycin, modified at the imide heterocycle.,  41  (10): [PMID:9572888] [10.1021/jm970843+]

Source

Source(1):

• Scientific Literature