ID: ALA2074947

Max Phase: Preclinical

Molecular Formula: C27H28ClNO11

Molecular Weight: 577.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CC[C@H](c2c(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1

Standard InChI:  InChI=1S/C27H28ClNO11/c1-29-7-6-12(16(32)10-29)19-14(30)9-18(39-27-23(35)21(33)22(34)25(40-27)26(36)37)20-15(31)8-17(38-24(19)20)11-4-2-3-5-13(11)28/h2-5,8-9,12,16,21-23,25,27,30,32-35H,6-7,10H2,1H3,(H,36,37)/t12-,16+,21-,22-,23+,25-,27+/m0/s1

Standard InChI Key:  UHXNBWBWHRRRLQ-FBZHJIONSA-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: 577.97

Molecular Weight (Monoisotopic): 577.1351

AlogP: 0.87

#Rotatable Bonds: 5

Polar Surface Area: 190.36

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.73

CX Basic pKa: 7.50

CX LogP: -2.23

CX LogD: -3.22

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 1.29

References

1. Jäger W, Gehring E, Hagenauer B, Aust S, Senderowicz A, Thalhammer T..  (2003)  Biliary excretion of flavopiridol and its glucuronides in the isolated perfused rat liver: role of multidrug resistance protein 2 (Mrp2).,  73  (1): [PMID:14511769] [10.1016/s0024-3205(03)00699-4]

Source

Source(1):

• TP-search Transporter Database