ID: ALA2075019

Max Phase: Preclinical

Molecular Formula: C29H33N9O4

Molecular Weight: 571.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C29H33N9O4/c1-2-15-38(17-20-16-33-25-23(34-20)24(30)36-29(31)37-25)21-12-10-19(11-13-21)27(40)35-22(28(41)42)9-6-14-32-26(39)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,22H,2,6,9,14-15,17H2,1H3,(H,32,39)(H,35,40)(H,41,42)(H4,30,31,33,36,37)

Standard InChI Key:  PEBPOXHHZUCJAF-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: 571.64

Molecular Weight (Monoisotopic): 571.2656

AlogP: 2.39

#Rotatable Bonds: 13

Polar Surface Area: 202.34

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.44

CX Basic pKa: 2.86

CX LogP: 2.16

CX LogD: -1.06

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.73

References

1. Han YH, Kato Y, Haramura M, Ohta M, Matsuoka H, Sugiyama Y..  (2001)  Physicochemical parameters responsible for the affinity of methotrexate analogs for rat canalicular multispecific organic anion transporter (cMOAT/MRP2).,  18  (1): [PMID:11465411] [10.1023/a:1011064806507]

Source

Source(1):

• TP-search Transporter Database