ID: ALA3781702

Max Phase: Preclinical

Molecular Formula: C27H37NO3

Molecular Weight: 423.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1

Standard InChI:  InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,22-14+,23-21+

Standard InChI Key:  ALYLZDHKQZUVDF-GWNVROLUSA-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: 423.60

Molecular Weight (Monoisotopic): 423.2773

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: 2.32

References

1. Li L, Cai Y, Jiang Y, Liu J, Ma J, Yuan C, Mu Y, Han L, Huang X..  (2016)  A unique macrolactam derivative via a [4+6]-cycloaddition from Streptomyces niveus.,  26  (6): [PMID:26874404] [10.1016/j.bmcl.2016.02.002]

2. Fujita K, Sugiyama R, Nishimura S, Ishikawa N, Arai MA, Ishibashi M, Kakeya H..  (2016)  Stereochemical Assignment and Biological Evaluation of BE-14106 Unveils the Importance of One Acetate Unit for the Antifungal Activity of Polyene Macrolactams.,  79  (7): [PMID:27331864] [10.1021/acs.jnatprod.6b00250]

Source

Source(1):

• Scientific Literature