ID: ALA1077545

Max Phase: Preclinical

Molecular Formula: C45H83ClN6O5

Molecular Weight: 788.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1.[Cl-]

Standard InChI:  InChI=1S/C45H82N6O5.ClH/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46;/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49);1H/t36-,37+,38+,39-,41-,44+,45-;/m1./s1

Standard InChI Key:  GDECEASHMSFVQR-GYZMTDKTSA-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: 788.20

Molecular Weight (Monoisotopic): 787.6419

AlogP: 7.37

#Rotatable Bonds: 25

Polar Surface Area: 144.18

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 13.35

CX Basic pKa: 10.14

CX LogP: 4.38

CX LogD: -0.29

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: 0.52

References

1. Laville R, Thomas OP, Berrué F, Marquez D, Vacelet J, Amade P..  (2009)  Bioactive guanidine alkaloids from two Caribbean marine sponges.,  72  (9): [PMID:19743809] [10.1021/np900244g]

2. Dalisay DS, Saludes JP, Molinski TF..  (2011)  Ptilomycalin A inhibits laccase and melanization in Cryptococcus neoformans.,  19  (22): [PMID:21715177] [10.1016/j.bmc.2011.05.041]

Source

Source(1):

• Scientific Literature