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CAS 204697-65-4 BIBN 4096BS molecular structure lightbox
CAS RN: 204697-65-4

BIBN 4096BS

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  • Product code: starshine_CAS204697-65-4
  • Purity/Analytical Methods: >99.0%
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204697-65-4 / N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

Standard CAS: 204697-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204697-65-4
Multi CAS
No
Molecular Formula
C38H47Br2N9O5
Molecular Weight
869.600000
Exact Mass
869.204640
SMILES
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
InChI
InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
InChIKey
ITIXDWVDFFXNEG-JHOUSYSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
5
Molar refractivity
213
TPSA
176.47

LogP / Solubility

WLOGP
4.41
MLOGP
3.96
XLogP3
3.1
Consensus LogP
3.82
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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