ID: ALA5279497

Max Phase: Preclinical

Molecular Formula: C37H52N2O8S

Molecular Weight: 684.90

Representations

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)c(SC)c(c2O)NC(=O)C1

Standard InChI:  InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6+,13-8+,19-12+,23-15-/t24-,25+,28-,30-,33-/m0/s1

Standard InChI Key:  JYAJEGBJMODZBK-SUINSPNHSA-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: 684.90

Molecular Weight (Monoisotopic): 684.3444

AlogP: 6.11

#Rotatable Bonds: 6

Polar Surface Area: 154.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.33

CX Basic pKa:

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 0.93

References

1. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P..  (2022)  Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins.,  244  [PMID:36240545] [10.1016/j.ejmech.2022.114815]

Source

Source(1):

• Scientific Literature