NA

ID: ALA4878905

Chembl Id: CHEMBL4878905

PubChem CID: 164631068

Max Phase: Preclinical

Molecular Formula: C57H72F3N11O10S

Molecular Weight: 1160.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C57H72F3N11O10S/c1-32(2)23-40-50(75)65-39(15-8-9-21-61)54(79)71-29-38(57(58,59)60)27-46(71)56(81)70-28-37-14-7-6-13-36(37)26-45(70)53(78)67-41(24-34-17-19-35(20-18-34)48(62)73)51(76)68-43(49(63)74)30-82-31-47(72)64-42(25-33-11-4-3-5-12-33)55(80)69-22-10-16-44(69)52(77)66-40/h3-7,11-14,17-20,32,38-46H,8-10,15-16,21-31,61H2,1-2H3,(H2,62,73)(H2,63,74)(H,64,72)(H,65,75)(H,66,77)(H,67,78)(H,68,76)/t38-,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1

Standard InChI Key:  BEALCFXPAFWOAM-NZGSBNGHSA-N

Alternative Forms

1. Parent:

   

   ALA4878905

   ---

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

Calculated Properties

Molecular Weight: 1160.33

Molecular Weight (Monoisotopic): 1159.5136

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