ID: ALA1834208

Max Phase: Preclinical

Molecular Formula: C29H54N2O3

Molecular Weight: 478.76

Molecule Type: Small molecule

Representations

Synonyms (1): Hydrazidomycin B
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC

Standard InChI:  InChI=1S/C29H54N2O3/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-31(30-28(32)27-34-3)29(33)25-23-21-19-11-9-7-5-2/h14-15,24,26H,4-13,16-23,25,27H2,1-3H3,(H,30,32)/b15-14-,26-24-

Standard InChI Key:  SLWJBIZOZMCRQW-JYWRQANJSA-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: 478.76

Molecular Weight (Monoisotopic): 478.4134

AlogP: 8.01

#Rotatable Bonds: 23

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 8.55

CX LogD: 8.55

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: 0.40

References

1. Ueberschaar N, Ndejouong Ble S, Ding L, Maier A, Fiebig HH, Hertweck C..  (2011)  Hydrazidomycins, cytotoxic alkylhydrazides from Streptomycesatratus.,  21  (19): [PMID:21868221] [10.1016/j.bmcl.2011.07.108]

Source

Source(1):

• Scientific Literature