ID: ALA5274948

Max Phase: Preclinical

Molecular Formula: C93H155N27O23S

Molecular Weight: 2051.50

Representations

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

Standard InChI:  InChI=1S/C93H155N27O23S/c1-15-49(10)71-84(136)105-42-67(125)114-72(50(11)16-2)89(141)120-74(52(13)18-4)88(140)109-61(25-22-36-103-93(99)100)80(132)113-65(78(130)106-43-68(126)127)46-144-38-37-143-57-32-28-54(29-33-57)39-58(94)76(128)111-63(44-121)82(134)115-69(47(6)7)85(137)112-64(45-122)83(135)118-75(53(14)19-5)90(142)116-70(48(8)9)86(138)119-73(51(12)17-3)87(139)108-59(23-20-34-101-91(95)96)77(129)104-41-66(124)107-60(24-21-35-102-92(97)98)79(131)110-62(81(133)117-71)40-55-26-30-56(123)31-27-55/h26-33,47-53,58-65,69-75,121-123H,15-25,34-46,94H2,1-14H3,(H,104,129)(H,105,136)(H,106,130)(H,107,124)(H,108,139)(H,109,140)(H,110,131)(H,111,128)(H,112,137)(H,113,132)(H,114,125)(H,115,134)(H,116,142)(H,117,133)(H,118,135)(H,119,138)(H,120,141)(H,126,127)(H4,95,96,101)(H4,97,98,102)(H4,99,100,103)/t49-,50-,51-,52-,53-,58+,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  NHLMQTYQFZMJLT-SMPGCZBJSA-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: 2051.50

Molecular Weight (Monoisotopic): 2050.1510

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