ID: ALA5090979

Max Phase: Preclinical

Molecular Formula: C26H29N7O4S

Molecular Weight: 535.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)CC1)c1csc(N)n1

Standard InChI:  InChI=1S/C26H29N7O4S/c1-30(2)9-14-33-23(34)17-6-4-5-16-20(8-7-18(21(16)17)24(33)35)31-10-12-32(13-11-31)25(36)22(29-37-3)19-15-38-26(27)28-19/h4-8,15H,9-14H2,1-3H3,(H2,27,28)/b29-22-

Standard InChI Key:  NURGQGCOEFLLOU-IADYIPOJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 535.63

Molecular Weight (Monoisotopic): 535.2002

AlogP: 1.74

#Rotatable Bonds: 7

Polar Surface Area: 124.67

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: 2.11

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.21

References

1. Zhang PL, Gopala L, Zhang SL, Cai GX, Zhou CH..  (2022)  An unanticipated discovery towards novel naphthalimide corbelled aminothiazoximes as potential anti-MRSA agents and allosteric modulators for PBP2a.,  229  [PMID:34922190] [10.1016/j.ejmech.2021.114050]

Source

Source(1):

• Scientific Literature