ID: ALA4867273

Max Phase: Preclinical

Molecular Formula: C62H77N11O10S

Molecular Weight: 1168.43

Molecule Type: Unknown

Representations

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(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C62H77N11O10S/c1-37(2)30-46-56(77)67-45(16-8-9-27-63)60(81)72-29-11-18-51(72)62(83)73-34-44-15-7-6-14-43(44)33-52(73)59(80)69-47(31-39-19-21-40(22-20-39)41-23-25-42(26-24-41)54(64)75)57(78)70-49(55(65)76)35-84-36-53(74)66-48(32-38-12-4-3-5-13-38)61(82)71-28-10-17-50(71)58(79)68-46/h3-7,12-15,19-26,37,45-52H,8-11,16-18,27-36,63H2,1-2H3,(H2,64,75)(H2,65,76)(H,66,74)(H,67,77)(H,68,79)(H,69,80)(H,70,78)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  BCIJIADGKCVCOI-XKIFMCPMSA-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: 1168.43

Molecular Weight (Monoisotopic): 1167.5576

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