ID: ALA503905

Max Phase: Preclinical

Molecular Formula: C30H37N3O9S

Molecular Weight: 615.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SCC(N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)N1C

Standard InChI:  InChI=1S/C30H37N3O9S/c1-11-7-14-8-16-29(37)33-17-9-41-30(38)15(31)10-43-28(22(33)21(32(16)4)18(14)23(35)25(11)39-5)20-19(17)24(36)27(40-6)12(2)26(20)42-13(3)34/h7,15-17,21-22,28-29,35-37H,8-10,31H2,1-6H3/t15?,16-,17-,21+,22+,28-,29-/m0/s1

Standard InChI Key:  IDGGTQFUYFZADM-OOFXORSGSA-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: 615.71

Molecular Weight (Monoisotopic): 615.2251

AlogP: 1.97

#Rotatable Bonds: 3

Polar Surface Area: 164.25

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.94

CX Basic pKa: 7.43

CX LogP: 2.13

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: 1.77

References

1. Rinehart KL, Tachibana K.  (1995)  The 1994 Japan-U.S. Seminar on Bioorganic Marine Chemistry, Meeting Report,  58  (3): [10.1021/np50117a002]

Source

Source(1):

• Scientific Literature