ID: ALA3274179

Max Phase: Preclinical

Molecular Formula: C21H28N8O5

Molecular Weight: 472.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

Standard InChI:  InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1

Standard InChI Key:  HSPOLTOVKJJDMF-PYMCNQPYSA-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: 472.51

Molecular Weight (Monoisotopic): 472.2183

AlogP: 0.06

#Rotatable Bonds: 9

Polar Surface Area: 200.03

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 7.99

CX LogP: -2.94

CX LogD: -5.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.38

References

1. Chaykovsky M, Hirst M, Lazarus H, Martinelli JE..  (1977)  Methotrexate analogues. 9. Synthesis and biological properties of some 8-alkyl-7,8-dihydro analogues.,  20  (10): [PMID:409842] [10.1021/jm00220a019]

Source

Source(1):

• Scientific Literature