ID: ALA5276952

Max Phase: Preclinical

Molecular Formula: C98H172N26O22S

Molecular Weight: 2098.68

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)NCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C98H172N26O22S/c1-19-55(14)76-92(141)117-70(45-54(12)13)91(140)121-77(56(15)20-2)94(143)119-72(83(132)109-48-75(128)129)50-147-41-40-146-61-33-31-60(32-34-61)46-62(100)81(130)111-64(28-24-25-37-99)85(134)113-66(35-36-73(101)126)87(136)115-69(44-53(10)11)90(139)122-79(58(17)22-4)95(144)124-80(59(18)23-5)96(145)123-78(57(16)21-3)93(142)116-67(42-51(6)7)88(137)118-71(49-125)82(131)108-47-74(127)110-63(29-26-38-106-97(102)103)84(133)112-65(30-27-39-107-98(104)105)86(135)114-68(43-52(8)9)89(138)120-76/h31-34,51-59,62-72,76-80,125H,19-30,35-50,99-100H2,1-18H3,(H2,101,126)(H,108,131)(H,109,132)(H,110,127)(H,111,130)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,142)(H,117,141)(H,118,137)(H,119,143)(H,120,138)(H,121,140)(H,122,139)(H,123,145)(H,124,144)(H,128,129)(H4,102,103,106)(H4,104,105,107)/t55-,56-,57-,58-,59-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,80-/m0/s1

Standard InChI Key:  VSAKNEQOIGSEFP-RASBGUIFSA-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: 2098.68

Molecular Weight (Monoisotopic): 2097.2860

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. Iyamu ID, Huang R..  (2021)  Mechanisms and inhibitors of nicotinamide N-methyltransferase.,  12  (8.0): [PMID:34458733] [10.1039/D1MD00016K]

Source

Source(1):

• Scientific Literature