ID: ALA3085448

Max Phase: Preclinical

Molecular Formula: C16H24N6O9

Molecular Weight: 444.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)NCCCC(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/C16H24N6O9/c17-6(2-1-4-19-15(18)29)12(26)21-8(14(27)28)11-9(24)10(25)13(31-11)22-5-3-7(23)20-16(22)30/h3,5-6,8-11,13,24-25H,1-2,4,17H2,(H,21,26)(H,27,28)(H3,18,19,29)(H,20,23,30)/t6?,8-,9+,10-,11-,13-/m1/s1

Standard InChI Key:  CBYNLXDCLVCZJB-BVACMTOKSA-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: 444.40

Molecular Weight (Monoisotopic): 444.1605

AlogP: -4.50

#Rotatable Bonds: 9

Polar Surface Area: 252.09

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.53

CX Basic pKa: 8.13

CX LogP: -6.73

CX LogD: -6.79

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: 0.71

References

1. Shenbagamurthi P, Smith HA, Becker JM, Steinfeld A, Naider F..  (1983)  Design of anticandidal agents: synthesis and biological properties of analogues of polyoxin L.,  26  (10): [PMID:6352943] [10.1021/jm00364a030]

Source

Source(1):

• Scientific Literature