ID: ALA5187248

Max Phase: Preclinical

Molecular Formula: C32H30ClN7O

Molecular Weight: 564.09

Representations

Canonical SMILES:  Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1

Standard InChI Key:  IRMSFVCDJOZKRF-LITSAYRRSA-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: 564.09

Molecular Weight (Monoisotopic): 563.2200

AlogP: 6.01

#Rotatable Bonds: 6

Polar Surface Area: 97.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.91

CX LogP: 4.44

CX LogD: 3.82

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.18

References

1. Yoshida S, Uehara S, Kondo N, Takahashi Y, Yamamoto S, Kameda A, Kawagoe S, Inoue N, Yamada M, Yoshimura N, Tachibana Y..  (2022)  Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.,  65  (15.0): [PMID:35904556] [10.1021/acs.jmedchem.2c00919]

Source

Source(1):

• Scientific Literature