ID: ALA4872872

Max Phase: Preclinical

Molecular Formula: C69H79F2N9O9S

Molecular Weight: 1248.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C69H79F2N9O9S/c1-68(2,3)37-53-64(86)77-31-14-13-21-54(77)65(87)80-42-69(70,71)38-58(80)67(89)78-39-50-20-12-11-19-49(50)35-55(78)62(84)74-52(33-44-22-24-46(25-23-44)47-26-28-48(29-27-47)60(72)82)61(83)73-30-32-90-41-59(81)76(4)57(34-43-15-7-5-8-16-43)66(88)79-40-51(36-56(79)63(85)75-53)45-17-9-6-10-18-45/h5-12,15-20,22-29,51-58H,13-14,21,30-42H2,1-4H3,(H2,72,82)(H,73,83)(H,74,84)(H,75,85)/t51-,52+,53+,54+,55+,56+,57+,58+/m1/s1

Standard InChI Key:  MYWJUCBOFWVIHA-SZNGFNMTSA-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: 1248.51

Molecular Weight (Monoisotopic): 1247.5690

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Hayashi K, Uehara S, Yamamoto S, Cary DR, Nishikawa J, Ueda T, Ozasa H, Mihara K, Yoshimura N, Kawai T, Ono T, Yamamoto S, Fumoto M, Mikamiyama H..  (2021)  Macrocyclic Peptides as a Novel Class of NNMT Inhibitors: A SAR Study Aimed at Inhibitory Activity in the Cell.,  12  (7.0): [PMID:34267879] [10.1021/acsmedchemlett.1c00134]

Source

Source(1):

• Scientific Literature