ID: ALA2415101

Max Phase: Preclinical

Molecular Formula: C12H20N3O9P

Molecular Weight: 381.28

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](/C=C\CP(=O)(O)O)C(=O)O

Standard InChI:  InChI=1S/C12H20N3O9P/c1-6(13)10(18)15-8(5-9(16)17)11(19)14-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H2,22,23,24)/b3-2-/t6-,7-,8-/m0/s1

Standard InChI Key:  BMFVTRZNBFRUMH-KPFVRPAQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 381.28

Molecular Weight (Monoisotopic): 381.0937

AlogP: -2.40

#Rotatable Bonds: 10

Polar Surface Area: 216.35

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.73

CX Basic pKa: 8.32

CX LogP: -4.72

CX LogD: -11.30

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.16

Np Likeness Score: 0.64

References

1. Gahungu M, Arguelles-Arias A, Fickers P, Zervosen A, Joris B, Damblon C, Luxen A..  (2013)  Synthesis and biological evaluation of potential threonine synthase inhibitors: Rhizocticin A and Plumbemycin A.,  21  (17): [PMID:23891162] [10.1016/j.bmc.2013.06.064]

Source

Source(1):

• Scientific Literature