ID: ALA2369949

Max Phase: Preclinical

Molecular Formula: C37H54N10O9

Molecular Weight: 782.90

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@H](OC(=O)[C@@H](N)CCCNC(=N)N)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C37H54N10O9/c1-18(2)12-25-31(50)43-26(13-20-16-42-24-10-6-5-8-22(20)24)32(51)45-27(15-29(48)49)35(54)47-17-21(56-36(55)23(38)9-7-11-41-37(39)40)14-28(47)33(52)46-30(19(3)4)34(53)44-25/h5-6,8,10,16,18-19,21,23,25-28,30,42H,7,9,11-15,17,38H2,1-4H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,39,40,41)/t21-,23-,25-,26+,27-,28-,30+/m0/s1

Standard InChI Key:  OLPPPMHETREUNY-ATANYJJVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 782.90

Molecular Weight (Monoisotopic): 782.4075

AlogP: -1.06

#Rotatable Bonds: 13

Polar Surface Area: 304.02

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 12.17

CX LogP: -2.79

CX LogD: -2.92

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 0.92

References

1. Akhteruzzaman S, Kato Y, Hisaka A, Sugiyama Y..  (1999)  Primary active transport of peptidic endothelin antagonists by rat hepatic canalicular membrane.,  288  (1): [PMID:9918561]

Source

Source(1):

• TP-search Transporter Database