ID: ALA2074714

Max Phase: Preclinical

Molecular Formula: C25H39NO6S

Molecular Weight: 481.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O

Standard InChI:  InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m0/s1

Standard InChI Key:  BGGYAYMMFYBWEX-HXDOPMNESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.66

Molecular Weight (Monoisotopic): 481.2498

AlogP: 4.49

#Rotatable Bonds: 19

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 4.19

CX LogD: -1.81

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.12

Np Likeness Score: 1.53

References

1. Pombrio JM, Giangreco A, Li L, Wempe MF, Anders MW, Sweet DH, Pritchard JB, Ballatori N..  (2001)  Mercapturic acids (N-acetylcysteine S-conjugates) as endogenous substrates for the renal organic anion transporter-1.,  60  (1): [PMID:11641438] [10.1124/mol.60.5.1091]

2. Ishikawa T, Müller M, Klünemann C, Schaub T, Keppler D..  (1990)  ATP-dependent primary active transport of cysteinyl leukotrienes across liver canalicular membrane. Role of the ATP-dependent transport system for glutathione S-conjugates.,  265  (1): [PMID:2172249] [10.1016/s0021-9258(17)30655-5]

3. Jedlitschky G, Leier I, Buchholz U, Barnouin K, Kurz G, Keppler D..  (1996)  Transport of glutathione, glucuronate, and sulfate conjugates by the MRP gene-encoded conjugate export pump.,  56  (1): [PMID:8640791]

Source

Source(1):

• TP-search Transporter Database