(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-((1H-tetrazol-5-yl)carbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl benzoate

ID: ALA4538270

PubChem CID: 155548851

Max Phase: Preclinical

Molecular Formula: C38H53N5O3

Molecular Weight: 627.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C38H53N5O3/c1-23-15-20-38(32(45)39-33-40-42-43-41-33)22-21-36(6)26(30(38)24(23)2)13-14-28-35(5)18-17-29(46-31(44)25-11-9-8-10-12-25)34(3,4)27(35)16-19-37(28,36)7/h8-13,23-24,27-30H,14-22H2,1-7H3,(H2,39,40,41,42,43,45)/t23-,24+,27+,28-,29+,30+,35+,36-,37-,38+/m1/s1

Standard InChI Key:  UIHYTMBXQZZEOG-QBFPRFQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538270

   ---

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

Calculated Properties

Molecular Weight: 627.87

Molecular Weight (Monoisotopic): 627.4148

AlogP: 8.02

#Rotatable Bonds: 4

Polar Surface Area: 109.86

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.91

CX Basic pKa: ┄

CX LogP: 8.45

CX LogD: 6.84

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: 1.66

References

1. Zhang LH, Zhang ZH, Li MY, Wei ZY, Jin XJ, Piao HR..  (2019)  Synthesis and evaluation of the HIF-1α inhibitory activities of novel ursolic acid tetrazole derivatives.,  29  (12): [PMID:31006525] [10.1016/j.bmcl.2019.04.028]

Source

Source(1):

• Scientific Literature