ID: ALA3707028

Max Phase: Preclinical

Molecular Formula: C24H39N5O9

Molecular Weight: 541.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H39N5O9/c1-2-3-4-5-6-10-15(30)26-12-8-7-9-14(25)21(34)28-17(23(35)36)20-18(32)19(33)22(38-20)29-13-11-16(31)27-24(29)37/h11,13-14,17-20,22,32-33H,2-10,12,25H2,1H3,(H,26,30)(H,28,34)(H,35,36)(H,27,31,37)/t14-,17-,18-,19+,20+,22+/m0/s1

Standard InChI Key:  MPRFJSSNBYYJCT-WIPOLACYSA-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: 541.60

Molecular Weight (Monoisotopic): 541.2748

AlogP: -1.30

#Rotatable Bonds: 16

Polar Surface Area: 226.07

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.54

CX Basic pKa: 8.42

CX LogP: -3.02

CX LogD: -3.06

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.12

Np Likeness Score: 0.67

References

1. Krainer E, Becker JM, Naider F..  (1991)  Synthesis and biological evaluation of dipeptidyl and tripeptidyl polyoxin and nikkomycin analogues as anticandidal prodrugs.,  34  (1): [PMID:1992114] [10.1021/jm00105a026]

Source

Source(1):

• Scientific Literature