ID: ALA5207180

Max Phase: Preclinical

Molecular Formula: C38H34O8S

Molecular Weight: 650.75

Representations

Canonical SMILES:  Cc1ccc2c(c1)CC[C@]1(S[C@]34CCc5cc(C)ccc5[C@]3(O)[C@@H](O)c3cccc(O)c3C4=O)C(=O)c3c(O)cccc3[C@H](O)[C@@]21O

Standard InChI:  InChI=1S/C38H34O8S/c1-19-9-11-25-21(17-19)13-15-35(33(43)29-23(5-3-7-27(29)39)31(41)37(25,35)45)47-36-16-14-22-18-20(2)10-12-26(22)38(36,46)32(42)24-6-4-8-28(40)30(24)34(36)44/h3-12,17-18,31-32,39-42,45-46H,13-16H2,1-2H3/t31-,32-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  VXRRQUBHAUEEGM-CGARXHTASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 650.75

Molecular Weight (Monoisotopic): 650.1974

AlogP: 4.75

#Rotatable Bonds: 2

Polar Surface Area: 155.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: 6.61

CX LogD: 6.54

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: 0.60

References

1. Zhang Z, In Y, Fukaya K, Yang T, Harunari E, Urabe D, Imada C, Oku N, Igarashi Y..  (2022)  Kumemicinones A-G, Cytotoxic Angucyclinones from a Deep Sea-Derived Actinomycete of the Genus Actinomadura.,  85  (4.0): [PMID:35343685] [10.1021/acs.jnatprod.1c01205]

Source

Source(1):

• Scientific Literature