ID: ALA2172426

Max Phase: Preclinical

Molecular Formula: C30H28N6O4S4

Molecular Weight: 664.86

Molecule Type: Small molecule

Representations

Synonyms (1): 11,11'-Dideoxyverticillin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](C)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(C)SS3

Standard InChI:  InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

Standard InChI Key:  PVVLIIZIQXDFSP-PNVYSBBASA-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: 664.86

Molecular Weight (Monoisotopic): 664.1055

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 105.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.33

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.44

Np Likeness Score: 1.14

References

1. Decarlo D, Hadden MK..  (2012)  Oncoepigenomics: making histone lysine methylation count.,  56  [PMID:22975593] [10.1016/j.ejmech.2012.08.010]

Source

Source(1):

• Scientific Literature