ID: ALA1773141

Max Phase: Preclinical

Molecular Formula: C25H31NO8

Molecular Weight: 473.52

Molecule Type: Small molecule

Representations

Synonyms (1): Platensimycin A5 Methyl Ester
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=CC34CC(CCC32)C(O)(CO)C4)c1O

Standard InChI:  InChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1

Standard InChI Key:  LNVBATHWLFVZRW-HURMGZDQSA-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: 473.52

Molecular Weight (Monoisotopic): 473.2050

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 153.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 2.33

References

1. Zhang C, Ondeyka J, Herath K, Jayasuriya H, Guan Z, Zink DL, Dietrich L, Burgess B, Ha SN, Wang J, Singh SB..  (2011)  Platensimycin and platencin congeners from Streptomyces platensis.,  74  (3): [PMID:21214253] [10.1021/np100635f]

Source

Source(1):

• Scientific Literature