ID: ALA507597

Max Phase: Preclinical

Molecular Formula: C45H81ClN6O7

Molecular Weight: 818.18

Molecule Type: Small molecule

Representations

Synonyms (1): Crambescidin 816 HCl
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C45H80N6O7.ClH/c1-3-38-22-16-17-26-43(58-38)33-36-24-28-45(55)40(44(27-19-21-35(2)57-44)49-42(48-43)51(36)45)41(54)56-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-39(53)50(31-20-29-46)34-37(52)25-30-47;/h16,22,35-38,40,52,55H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49);1H/t35-,36-,37+,38+,40-,43-,44+,45+;/m1./s1

Standard InChI Key:  IXFOLILSFFXGKW-MLPNNRIMSA-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: 818.18

Molecular Weight (Monoisotopic): 817.6161

AlogP: 5.44

#Rotatable Bonds: 25

Polar Surface Area: 184.64

Molecular Species: BASE

HBA: 11

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.26

CX Basic pKa: 9.95

CX LogP: 3.57

CX LogD: -1.75

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.74

References

1. Berlinck RG, Braekman JC, Daloze D, Bruno I, Riccio R, Ferri S, Spampinato S, Speroni E..  (1993)  Polycyclic guanidine alkaloids from the marine sponge Crambe crambe and Ca++ channel blocker activity of crambescidin 816.,  56  (7): [PMID:8377012] [10.1021/np50097a004]

Source

Source(1):

• Scientific Literature