ID: ALA552096

Max Phase: Preclinical

Molecular Formula: C30H52N4O5S

Molecular Weight: 580.84

Molecule Type: Small molecule

Representations

Synonyms (1): Fasciospongine C
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CCN(CCCCNC(=N)N)C1=O)COS(=O)(=O)O

Standard InChI:  InChI=1S/C30H52N4O5S/c1-22-12-13-25-26(11-8-16-29(25,2)3)30(22,4)17-14-23(21-39-40(36,37)38)9-7-10-24-15-20-34(27(24)35)19-6-5-18-33-28(31)32/h11,15,22-23,25H,5-10,12-14,16-21H2,1-4H3,(H4,31,32,33)(H,36,37,38)/t22-,23?,25-,30-/m0/s1

Standard InChI Key:  QFJUUZMSENDBFD-HMDKUDOWSA-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: 580.84

Molecular Weight (Monoisotopic): 580.3658

AlogP: 5.20

#Rotatable Bonds: 15

Polar Surface Area: 145.81

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.48

CX Basic pKa: 12.15

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: 2.24

References

1. Yao G, Kondratyuk TP, Tan GT, Pezzuto JM, Chang LC..  (2009)  Bioactive sulfated sesterterpene alkaloids and sesterterpene sulfates from the marine sponge Fasciospongia sp.,  72  (2): [PMID:19178162] [10.1021/np8005343]

Source

Source(1):

• Scientific Literature