ID: ALA3746999

Max Phase: Preclinical

Molecular Formula: C32H50N2O5S

Molecular Weight: 574.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C32H50N2O5S/c1-4-5-6-7-10-13-18-25(19-14-11-8-9-12-15-22-30(36)38-2)40-24-29(35)34-31(32(37)39-3)27-23-33-28-21-17-16-20-26(27)28/h16-17,20-21,23,25,31,33H,4-15,18-19,22,24H2,1-3H3,(H,34,35)/t25?,31-/m0/s1

Standard InChI Key:  KDLZUVMYKDHJCA-KHTLXAHUSA-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: 574.83

Molecular Weight (Monoisotopic): 574.3440

AlogP: 7.64

#Rotatable Bonds: 22

Polar Surface Area: 97.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: 7.68

CX LogD: 7.68

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -0.22

References

1. Kaki SS, Arukali S, Korlipara PV, Prasad RB, Yedla P, Ganesh Kumar C..  (2016)  Synthesis and biological evaluation of novel lipoamino acid derivatives.,  26  (1): [PMID:26586599] [10.1016/j.bmcl.2015.10.086]

Source

Source(1):

• Scientific Literature