ID: ALA4167246

Max Phase: Preclinical

Molecular Formula: C26H43N3O

Molecular Weight: 413.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)NC(=N)NC[C@@H]2[C@@]1(C)C[C@H]3O

Standard InChI:  InChI=1S/C26H43N3O/c1-22(2)10-7-11-23(3)18(22)9-8-16-20(23)17(30)14-25(5)19-15-28-21(27)29-26(19,6)13-12-24(16,25)4/h17-19,30H,7-15H2,1-6H3,(H3,27,28,29)/t17-,18+,19-,23+,24-,25-,26-/m1/s1

Standard InChI Key:  RQEHMIXSAUDXKZ-PVQKCIGPSA-N

Molecule Features

Natural Product: Yes

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: 413.65

Molecular Weight (Monoisotopic): 413.3406

AlogP: 4.98

#Rotatable Bonds: 0

Polar Surface Area: 68.14

Molecular Species: BASE

HBA: 2

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.10

CX LogP: 3.69

CX LogD: 1.28

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 2.66

References

1. Cabanillas AH, Tena Pérez V, Maderuelo Corral S, Rosero Valencia DF, Martel Quintana A, Ortega Doménech M, Rumbero Sánchez Á..  (2018)  Cybastacines A and B: Antibiotic Sesterterpenes from a Nostoc sp. Cyanobacterium.,  81  (2): [PMID:29432010] [10.1021/acs.jnatprod.7b00638]

Source

Source(1):

• Scientific Literature