ID: ALA3338257

Max Phase: Preclinical

Molecular Formula: C35H51N3O10

Molecular Weight: 673.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]12COC2=O

Standard InChI:  InChI=1S/C35H51N3O10/c1-22(26(5)38(45)46)16-12-10-13-17-23(2)29(40)33(6,7)31(42)36-19-15-11-14-18-27(39)24(3)20-28(47-9)35(44)25(4)30(41)37(8)34(35)21-48-32(34)43/h10-18,24-25,27-29,39-40,44H,19-21H2,1-9H3,(H,36,42)/b13-10+,15-11+,16-12+,18-14+,23-17+,26-22+/t24-,25+,27+,28+,29-,34-,35-/m1/s1

Standard InChI Key:  LGWNAGXYTFGNDW-MHFSSDQESA-N

Molecule Features

Natural Product: No

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: 673.80

Molecular Weight (Monoisotopic): 673.3574

AlogP: 2.77

#Rotatable Bonds: 16

Polar Surface Area: 188.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 1.82

References

1. Ko K, Lee SH, Kim SH, Kim EH, Oh KB, Shin J, Oh DC..  (2014)  Lajollamycins, nitro group-bearing spiro-β-lactone-γ-lactams obtained from a marine-derived Streptomyces sp.,  77  (9): [PMID:25211234] [10.1021/np500500t]

Source

Source(1):

• Scientific Literature