ID: ALA2048830

Max Phase: Preclinical

Molecular Formula: C31H39N9O11

Molecular Weight: 713.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)CN

Standard InChI:  InChI=1S/C31H39N9O11/c1-14(35-30(49)36-19(29(47)48)10-16-12-33-18-7-5-4-6-17(16)18)26(45)38-23(15(2)39(3)22(42)11-32)27(46)34-13-20-24(43)25(44)28(51-20)40-9-8-21(41)37-31(40)50/h4-9,12-15,19,23-25,28,33,43-44H,10-11,32H2,1-3H3,(H,34,46)(H,38,45)(H,47,48)(H2,35,36,49)(H,37,41,50)/b20-13-/t14-,15-,19-,23-,24+,25+,28+/m0/s1

Standard InChI Key:  JXXCWLVMGYXUTL-MGIKLZRCSA-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: 713.71

Molecular Weight (Monoisotopic): 713.2769

AlogP: -3.10

#Rotatable Bonds: 13

Polar Surface Area: 303.30

Molecular Species: ACID

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 8.12

CX LogP: -6.24

CX LogD: -6.31

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 0.04

References

1. Okamoto K, Sakagami M, Feng F, Takahashi F, Uotani K, Togame H, Takemoto H, Ichikawa S, Matsuda A..  (2012)  Synthesis of pacidamycin analogues via an Ugi-multicomponent reaction.,  22  (14): [PMID:22677318] [10.1016/j.bmcl.2012.05.050]

Source

Source(1):

• Scientific Literature