CRC-220

ID: ALA1231689

Cas Number: 146663-95-8

PubChem CID: 177837

Max Phase: Preclinical

Molecular Formula: C29H39N5O7S

Molecular Weight: 601.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C

Standard InChI:  InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1

Standard InChI Key:  ZOXOKTJHZSUHRJ-XZOQPEGZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1231689

   [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine

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

Calculated Properties

Molecular Weight: 601.73

Molecular Weight (Monoisotopic): 601.2570

AlogP: 1.77

#Rotatable Bonds: 12

Polar Surface Area: 191.98

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.69

CX Basic pKa: 11.47

CX LogP: 0.48

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.48

References

1. Eckhardt U, Schroeder A, Stieger B, Höchli M, Landmann L, Tynes R, Meier PJ, Hagenbuch B..  (1999)  Polyspecific substrate uptake by the hepatic organic anion transporter Oatp1 in stably transfected CHO cells.,  276  (1): [PMID:10198348] [10.1152/ajpgi.1999.276.4.g1037]

2. Kontaxi M, Echkardt U, Hagenbuch B, Stieger B, Meier PJ, Petzinger E..  (1996)  Uptake of the mycotoxin ochratoxin A in liver cells occurs via the cloned organic anion transporting polypeptide.,  279  (1): [PMID:8968376]

Source

Source(1):

• TP-search Transporter Database