ID: ALA4783416

Max Phase: Preclinical

Molecular Formula: C22H38N5O7P

Molecular Weight: 515.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H38N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-32-35(30,31)33-13-16-18(28)19(29)22(34-16)27-15-26-17-20(23)24-14-25-21(17)27/h14-16,18-19,22,28-29H,2-13H2,1H3,(H,30,31)(H2,23,24,25)/t16-,18-,19-,22-/m1/s1

Standard InChI Key:  OBZUJPUJZTVJCO-WGQQHEPDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 515.55

Molecular Weight (Monoisotopic): 515.2509

AlogP: 3.08

#Rotatable Bonds: 16

Polar Surface Area: 175.07

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.91

CX Basic pKa: 3.94

CX LogP: 1.03

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: 1.02

References

1. Baran M,Grimes KD,Sibbald PA,Fu P,Boshoff HIM,Wilson DJ,Aldrich CC.  (2020)  Development of small-molecule inhibitors of fatty acyl-AMP and fatty acyl-CoA ligases in Mycobacterium tuberculosis.,  201  [PMID:32574901] [10.1016/j.ejmech.2020.112408]

Source

Source(1):

• Scientific Literature