ID: ALA4296683

Max Phase: Preclinical

Molecular Formula: C28H43N7O7

Molecular Weight: 589.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@@H](O)CO

Standard InChI:  InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1

Standard InChI Key:  LQIPDFIUPOYMPR-BKYURJJWSA-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: 589.69

Molecular Weight (Monoisotopic): 589.3224

AlogP: 0.42

#Rotatable Bonds: 17

Polar Surface Area: 214.84

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.11

CX Basic pKa: 4.14

CX LogP: 0.52

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.07

Np Likeness Score: 0.60

References

1. Takara K, Tanigawara Y, Komada F, Nishiguchi K, Sakaeda T, Okumura K..  (2000)  The novel anticancer drug KRN5500 interacts with, but is hardly transported by, human P-glycoprotein.,  91  (1): [PMID:10761713] [10.1111/j.1349-7006.2000.tb00938.x]

Source

Source(1):

• TP-search Transporter Database