ID: ALA3967885

Max Phase: Preclinical

Molecular Formula: C24H37NO4

Molecular Weight: 403.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CO)NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12

Standard InChI:  InChI=1S/C24H37NO4/c1-15(2)16-7-9-18-17(13-16)8-10-20-23(18,3)11-6-12-24(20,4)22(28)25-19(14-26)21(27)29-5/h8,13,15,18-20,26H,6-7,9-12,14H2,1-5H3,(H,25,28)/t18-,19-,20+,23+,24+/m0/s1

Standard InChI Key:  ZSKQZKALCXHPTN-XGVYZQAHSA-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: 403.56

Molecular Weight (Monoisotopic): 403.2723

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 0.50

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 2.10

References

1. Helfenstein A, Vahermo M, Nawrot DA, Demirci F, İşcan G, Krogerus S, Yli-Kauhaluoma J, Moreira VM, Tammela P..  (2017)  Antibacterial profiling of abietane-type diterpenoids.,  25  (1): [PMID:27793449] [10.1016/j.bmc.2016.10.019]

Source

Source(1):

• Scientific Literature