ID: ALA3274193

Max Phase: Preclinical

Molecular Formula: C20H23N7O6

Molecular Weight: 457.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)CC1CN2

Standard InChI:  InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m1/s1

Standard InChI Key:  QYNUQALWYRSVHF-ZGTCLIOFSA-N

Molecule Features

Natural Product: Yes

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: 457.45

Molecular Weight (Monoisotopic): 457.1710

AlogP: -0.52

#Rotatable Bonds: 7

Polar Surface Area: 193.98

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: 0.67

CX LogP: -0.42

CX LogD: -7.11

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.12

References

1. Kisliuk RL, Strumpf D, Gaumont Y, Leary RP, Plante L..  (1977)  Diastereoisomers of 5,10-methylene-5,6,7,8-tetrahydropteroyl-D-glutamic acid.,  20  (11): [PMID:410932] [10.1021/jm00221a038]

2. Kisliuk RL, Strumpf D, Gaumont Y, Leary RP, Plante L..  (1977)  Diastereoisomers of 5,10-methylene-5,6,7,8-tetrahydropteroyl-D-glutamic acid.,  20  (11): [PMID:410932] [10.1021/jm00221a038]

3. Kisliuk RL, Strumpf D, Gaumont Y, Leary RP, Plante L..  (1977)  Diastereoisomers of 5,10-methylene-5,6,7,8-tetrahydropteroyl-D-glutamic acid.,  20  (11): [PMID:410932] [10.1021/jm00221a038]

Source

Source(1):

• Scientific Literature