ID: ALA5265874

Max Phase: Preclinical

Molecular Formula: C55H55N7O6

Molecular Weight: 910.09

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)nc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C55H55N7O6/c63-50(57-46-23-37(46)32-13-5-1-6-14-32)41-28-61(29-42(41)51(64)58-47-24-38(47)33-15-7-2-8-16-33)54(67)36-21-22-45(56-27-36)55(68)62-30-43(52(65)59-48-25-39(48)34-17-9-3-10-18-34)44(31-62)53(66)60-49-26-40(49)35-19-11-4-12-20-35/h1-22,27,37-44,46-49H,23-26,28-31H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37-,38-,39-,40-,41-,42-,43-,44-,46+,47+,48+,49+/m1/s1

Standard InChI Key:  QIGYXMSLVGKVTF-LIQRKBDRSA-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: 910.09

Molecular Weight (Monoisotopic): 909.4214

AlogP: 5.15

#Rotatable Bonds: 14

Polar Surface Area: 169.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 1.57

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.12

Np Likeness Score: -0.49

References

1. Kaur A, Kaushik D, Piplani S, Mehta SK, Petrovsky N, Salunke DB..  (2021)  TLR2 Agonistic Small Molecules: Detailed Structure-Activity Relationship, Applications, and Future Prospects.,  64  (1.0): [PMID:33346636] [10.1021/acs.jmedchem.0c01627]

Source

Source(1):

• Scientific Literature