ID: ALA5170935

Max Phase: Preclinical

Molecular Formula: C38H40O12

Molecular Weight: 688.73

Representations

Canonical SMILES:  CC1=C[C@@H](O)[C@H]2[C@](O)(CC[C@]3(Oc4cccc5c4C(=O)[C@]46CC[C@]7(O)CC(C)=C[C@@H](O)[C@@H]7[C@]4(O6)[C@H]5O)C(=O)c4c(O)cccc4[C@H](O)[C@@]23O)C1

Standard InChI:  InChI=1S/C38H40O12/c1-17-13-22(40)27-33(46,15-17)9-11-35(31(44)25-19(5-3-7-21(25)39)29(42)37(27,35)48)49-24-8-4-6-20-26(24)32(45)36-12-10-34(47)16-18(2)14-23(41)28(34)38(36,50-36)30(20)43/h3-8,13-14,22-23,27-30,39-43,46-48H,9-12,15-16H2,1-2H3/t22-,23-,27+,28+,29+,30+,33+,34+,35+,36-,37+,38+/m1/s1

Standard InChI Key:  SLVXVZDERJJYKZ-HNUPLIDOSA-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: 688.73

Molecular Weight (Monoisotopic): 688.2520

AlogP: 1.61

#Rotatable Bonds: 2

Polar Surface Area: 217.74

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: 0.72

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 1.37

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