ID: ALA4299249

Max Phase: Preclinical

Molecular Formula: C93H143N19O12S3

Molecular Weight: 1815.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCSCc1cc2cc(c1)CSC[C@H](N)C(=O)NCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1Cc3ccccc3C[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@H](C(N)=O)CSC2

Standard InChI:  InChI=1S/C93H143N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-125-58-66-50-67-52-68(51-66)60-127-62-78(83(96)116)106-82(115)43-26-20-30-45-102-85(118)77(56-80(95)113)111-86(119)72(40-32-46-103-92(97)98)107-90(123)79-55-69-38-27-28-39-70(69)57-112(79)91(124)73(41-33-47-104-93(99)100)108-89(122)76(54-65-36-23-18-24-37-65)110-87(120)74(49-63(2)3)109-88(121)75(53-64-34-21-17-22-35-64)105-81(114)42-25-19-29-44-101-84(117)71(94)61-126-59-67/h17-18,21-24,27-28,34-39,50-52,63,71-79H,4-16,19-20,25-26,29-33,40-49,53-62,94H2,1-3H3,(H2,95,113)(H2,96,116)(H,101,117)(H,102,118)(H,105,114)(H,106,115)(H,107,123)(H,108,122)(H,109,121)(H,110,120)(H,111,119)(H4,97,98,103)(H4,99,100,104)/t71-,72+,73+,74-,75+,76+,77+,78-,79+/m0/s1

Standard InChI Key:  QBPOJXGUXCLADT-VYPLDSPGSA-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: 1815.49

Molecular Weight (Monoisotopic): 1814.0326

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. Micewicz ED, Bahattab OS, Willars GB, Waring AJ, Navab M, Whitelegge JP, McBride WH, Ruchala P..  (2015)  Small lipidated anti-obesity compounds derived from neuromedin U.,  101  [PMID:26204509] [10.1016/j.ejmech.2015.07.020]

Source

Source(1):

• Scientific Literature