ID: ALA475474

Max Phase: Preclinical

Molecular Formula: C31H37ClN2O6

Molecular Weight: 569.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)Nc1cc(O)c(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)c(Cl)c1O

Standard InChI:  InChI=1S/C31H37ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,35,37,39H,5-6,11,14-15H2,1-4H3,(H,33,40)(H,34,38)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1

Standard InChI Key:  ZFIDLGUORHJAKX-RWZZEPMSSA-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: 569.10

Molecular Weight (Monoisotopic): 568.2340

AlogP: 6.78

#Rotatable Bonds: 12

Polar Surface Area: 135.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.72

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: 1.22

References

1. Li F, Maskey RP, Qin S, Sattler I, Fiebig HH, Maier A, Zeeck A, Laatsch H..  (2005)  Chinikomycins A and B: isolation, structure elucidation, and biological activity of novel antibiotics from a marine Streptomyces sp. isolate M045.,  68  (3): [PMID:15787434] [10.1021/np030518r]

Source

Source(1):

• Scientific Literature